홈MCP워크벤치Skills
홈워크벤치알림마이페이지
Huagongshe 오픈 프로젝트：[email protected]AI 접속: llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.7.8
  1. 홈
  2. /화합물

Bromazepam

HCID 2441
노트반응
기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
1812-30-2
표준 SMILES
O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1
InChIKey
VMIYHDSEFNYJSL-UHFFFAOYSA-N
분자식
C14H10BrN3O
평균 분자량
316.15 g/mol
단동위원소 질량
315.00072

이름 및 식별자

우선 이름
Bromazepam
IUPAC
7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one
영어명
Bromazepam
분자식
C14H10BrN3O
분자량
316.15

이름 및 동의어

bromazepamLexotanilLectopamLexotanCreosedinLexomilLekotamLexaurinLexilium1812-30-2CalmepamNormoc
이름 더 보기
KL-001laxviiLa xvii
UltramidolRo 5-3350BromazepamumLexatinBromazepam civ7-Bromo-1,3-dihydro-5-(2-pyridyl)-2H-1,4-benzodiazepin-2-one7-Bromo-5-(2-pyridyl)-3H-1,4-benzodiazepin-2(1H)-one2H-1,4-Benzodiazepin-2-one, 7-bromo-1,3-dihydro-5-(2-pyridinyl)-

데이터베이스 식별자

CAS
1812-30-2
PubChem CID
2441
DTXSID
DTXSID40171081
ChEMBL
CHEMBL277062
ChEBI
CHEBI:31302
UNII
X015L14V0O
EC Number
217-322-4
Nikkaji
J3.680C

물성

구조 계산 물성

XLogP
1.7
극성 표면적
54.4 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
1
무거운 원자 수
19
형식 전하
0
복잡도
385

실험 및 물리화학적 성질

LogP · 2건

2.05

2.05

Solubility3.99e-02 g/L
Physical DescriptionSolid
Kovats Retention Index · 2건

2591；2626；2601；2613；2626；2633；2613

2626；2637.7

Collision Cross Section159.8 Ų [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]

물리화학적 성질

녹는점
237 · 237-238.5oC (dec.)
끓는 점
490.7 · 490.7±45.0 °C(Predicted)
밀도
1.5573 · 1.5573 (rough estimate)
굴절률
1.652 · 1.6520 (estimate)
인화점
11 °C · 11 °C
저장 조건
2 · 2-8°C
용해도
물에는 거의 녹지 않으며, 에탄올(96%) 및 염화메틸렌에는 약간 녹거나 거의 녹지 않습니다.
산도 계수 (pKa)
2.5 · pKa 2.5(spectro, polarographic) (Uncertain);5.2(spectro, polarographic) (Uncertain);11.8(spectro, polarographic) (Uncertain)

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (87.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (87.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (87.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory Information · 2건

DEA schedule IV controlled substance

2H-1,4-Benzodiazepin-2-one, 7-bromo-1,3-dihydro-5-(2-pyridinyl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 2H-1,4-Benzodiazepin-2-one, 7-bromo-1,3-dihydro-5-(2-pyridinyl)-: Environment tier I assessment；IMAP assessments - 2H-1,4-Benzodiazepin-2-one, 7-bromo-1,3-dihydro-5-(2-pyridinyl)-: Human health tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (87.8%)；Eye Irrit. 2 (87.8%)；STOT SE 3 (87.8%)

독성 정보

화학 및 산업

약리 정보

ATC Code · 3건

N05BA08

N - Nervous system；N05 - Psycholeptics；N05B - Anxiolytics；N05BA - Benzodiazepine derivatives；N05BA08 - Bromazepam

QN - Nervous system；QN05 - Psycholeptics；QN05B - Anxiolytics；QN05BA - Benzodiazepine derivatives；QN05BA08 - Bromazepam

Protein Binding70%
Pharmacodynamics · 1건

Bromazepam is a lipophilic, long-acting benzodiazepine and with sedative, hypnotic, anxiolytic and skeletal muscle relaxant properties. It does not possess any antidepressant qualities. Bromazepam, like other benzodiazepines, presents a risk of abuse, misuse, and dependence. According to many psychiatric experts, Bromazepam has a greater abuse potential than other benzodiazepines because of fast resorption and rapid onset of action.

Mechanism of ActionBromazepam binds to the GABA-A receptor producing a conformational change and potentiating its inhibitory effects. Other neurotransmitters are not influenced.
Biological Half-Life10-20 hours
Metabolism/Metabolites · 3건

Hepatically, via oxidative pathways (via an enzyme belonging to the Cytochrome P450 family of enzymes). One of the main metabolites is 3-hydroxybromazepam. It is pharmacologically active and the half life is similar to that of the parent compound.

Bromazepam has known human metabolites that include 3-Hydroxybromazepam.

Hepatically, via oxidative pathways (via an enzyme belonging to the Cytochrome P450 family of enzymes). One of the main metabolites is 3-hydroxybromazepam. It is pharmacologically active and the half life is similar to that of the parent compound. Route of Elimination: Urine (69%), as metabolites Half Life: 10-20 hours

MeSH Pharmacological Classification · 2건

Agents that alleviate ANXIETY, tension, and ANXIETY DISORDERS, promote sedation, and have a calming effect without affecting clarity of consciousness or neurologic conditions. ADRENERGIC BETA-ANTAGONISTS are commonly used in the symptomatic treatment of anxiety but are not included here.

관련 반응

12건
반응 기록 만들기
HRID 157236 반응식
HRID 157236반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 441974 반응식
HRID 441974반응물로uspto-grants-1977_08
HRID 805690 반응식
HRID 805690반응물로Test data from https://doi.org/10.1039/C8SC04228D
HRID 957207 반응식
HRID 957207반응물로Validation data from https://doi.org/10.1039/C8SC04228D
HRID 1075748 반응식
HRID 1075748반응물로uspto-grants-1976_05
HRID 1111631 반응식
HRID 1111631반응물로uspto-grants-1978_10
HRID 1127231 반응식
HRID 1127231반응물로Training data from https://doi.org/10.1039/C8SC04228D (7/10)
HRID 1156236 반응식
HRID 1156236반응물로uspto-grants-1982_06
1 / 2 페이지

화합물 노트

불러오는 중…

이 페이지에서기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
물리적 상태
결정성 고체
NIST
Bromazepam(1812-30-2)

화학적 성질

Crystalline Solid

Treatment · 1건

General supportive measures should be employed, along with intravenous fluids, and an adequate airway maintained. Hypotension may be combated by the use of norepinephrine or metaraminol. Dialysis is of limited value. Flumazenil (Anexate) is a competitive benzodiazepine receptor antagonist that can be used as an antidote for benzodiazepine overdose. In particular, flumazenil is very effective at reversing the CNS depression associated with benzodiazepines but is less effective at reversing respiratory depression. Its use, however, is controversial as it has numerous contraindications. It is contraindicated in patients who are on long-term benzodiazepines, those who have ingested a substance that lowers the seizure threshold, or in patients who have tachycardia or a history of seizures. As a general rule, medical observation and supportive care are the mainstay of treatment of benzodiazepine overdose. Although benzodiazepines are absorbed by activated charcoal, gastric decontamination with activated charcoal is not beneficial in pure benzodiazepine overdose as the risk of adverse effects often outweigh any potential benefit from the procedure. It is recommended only if benzodiazepines have been taken in combination with other drugs that may benefit from decontamination. Gastric lavage (stomach pumping) or whole bowel irrigation are also not recommended.

Health EffectsThey cause slurred speech, disorientation and "drunken" behavior. They are physically and psychologically addictive.
Exposure RoutesBioavailability is 84% following oral administration. The time to peak plasma level is 1 - 4 hours. Bromazepam is generally well absorbed after oral administration.
Toxicity SummaryBromazepam binds to the GABA receptor GABA<sub>A</sub>, causing a conformational change and increasing inhibitory effects of GABA. Other neurotransmitters are not influenced.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Drug Induced Liver Injury · 4건

Drug-Induced Liver Injury Severity and Toxicity (DILIst)

Bromazepam

DILI Positive

DOI:10.1016/j.drudis.2019.09.022

Effects During Pregnancy and Lactation · 1건

◉ Summary of Use during Lactation；Bromazepam is not approved for marketing in the United States by the U.S. Food and Drug Administration, but is available in other countries. Three partially breastfed infants were apparently not adversely affected by bromazepam in milk. However, the death of a newborn infant breastfed by a mother who was apparently using bromazepam was reported. If a mother of an older infant requires bromazepam, it is not a reason to discontinue breastfeeding; however, because of its relatively long half-life, an alternate drug is preferred, especially when nursing a newborn, preterm or sick infant.；◉ Effects in Breastfed Infants；A 4-week-old infant with a 5-day history of near-miss sudden infant death syndrome was brought to the emergency room with asystole and unresponsive pupils. Despite resuscitation, the infant died. The infant’s serum contained a plasma concentration of 0.38 mcg/mL of “diazepam equivalents” and the infant’s urine was positive for bromazepam. The mother appeared to have been taking sedatives over the last few days, while partially breastfeeding, because of nervousness and sleeplessness. Bromazepam probably contributed to the infant’s death.；Three infants whose mothers were taking bromazepam during pregnancy and postpartum in dosages of 1 or 2 mg three times daily were partially breastfed. No abnormalities were found at the 1-month and the 3-month checkups of any of the infants.；◉ Effects on Lactation and Breastmilk；Relevant published information was not found as of the revision date.

규제 정보

Regulatory Information · 2건

DEA schedule IV controlled substance

2H-1,4-Benzodiazepin-2-one, 7-bromo-1,3-dihydro-5-(2-pyridinyl)-: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk
3
rtecs
DE9800000
ridadr
3249
독성
LD50 orally in rats: 3050 ±405 mg/kg (Goldenthal)
HS 번호
2933330000
risk_code
22-36/37/38-39/23/24/25-23/24/25-11
hazard_code
Xn,T,F
safety_code
26-36-45-36/37-16-7
포장분류
III
위험 등급
6.1(b)
기존화학 물질
KE-03652

Substances that do not act as agonists or antagonists but do affect the GAMMA-AMINOBUTYRIC ACID receptor-ionophore complex. GABA-A receptors (RECEPTORS, GABA-A) appear to have at least three allosteric sites at which modulators act: a site at which BENZODIAZEPINES act by increasing the opening frequency of GAMMA-AMINOBUTYRIC ACID-activated chloride channels; a site at which BARBITURATES act to prolong the duration of channel opening; and a site at which some steroids may act. GENERAL ANESTHETICS probably act at least partly by potentiating GABAergic responses, but they are not included here.

Absorption, Distribution and Excretion · 4건

Bioavailability is 84% following oral administration. The time to peak plasma level is 1 - 4 hours. Bromazepam is generally well absorbed after oral administration.

Urine (69%), as metabolites

1.56 L/kg

0.82 mL/min/kg.

Cellular LocationsMembrane

용도 및 제조

Uses · 2건

Use (kg; approx.) in Germany (2009): >250；Use (kg) in France (2004): 2604；Consumption (g per capita; approx.) in Germany (2009): 0.00305；Consumption (g per capita) in France (2004): 0.0431；Calculated removal (%): 9.5

For the short-term treatment of insomnia, short-term treatment of anxiety or panic attacks, if a benzodiazepine is required, and the alleviation of the symptoms of alcohol- and opiate-withdrawal.

Use ClassificationPharmaceuticals

응용 분야

개요Bromazepam is a psychoactive benzodiazepine derivative and prescription drug that is commonly abused and often used in ‘drug-facilitated crimes’. This product is intended for forensic and research applications.

용도Controlled substance (depressant). Anxiolytic.

상·하류 제품 정보

상류 원료

암모니아(가스)N-[4-브로모-2-(2-피리딜카르보닐)페닐]-2-클로로아세트아미드2-(2-아미노-5-브로모벤조일)피리딘2-브로모-N-[4-브로모-2-(피리딘-2-일카르보닐)페닐]아세트아미드