기본 정보
- 표준 SMILES
CCC1(CC)C(=O)NC(=O)NC1=O- InChIKey
FTOAOBMCPZCFFF-UHFFFAOYSA-N- 분자식
- C8H12N2O3
- 평균 분자량
- 184.19 g/mol
- 단동위원소 질량
- 184.08479224
개요
5,5-diethylbarbituric acid is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by two ethyl groups. Formerly used as a hypnotic (sleeping aid). It has a role as a drug allergen.
이름 및 식별자
- 우선 이름
- Barbital
- IUPAC
- 5,5-diethyl-1,3-diazinane-2,4,6-trione
- 현지명
- 바르비탈
- 영어명
- BARBITAL
- 분자식
- C8H12N2O3
- 분자량
- 184.19
이름 및 동의어
barbitalBarbitone5,5-Diethylbarbituric acid57-44-3DiethylmalonylureaEthylbarbitalDiemalDEBADTXSID50226435,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione5WZ53ENE2PNSC-31352
이름 더 보기
바르비탈바비탈Barbitone acidDIETHYLBARBITURIC ACID5,5-diethyl-1,3-diazinane-2,4,6-trioneMalona
CHEBI:31252DTXCID802643RefChem:388818200-331-2VeronalVesperalMalonalUronal
데이터베이스 식별자
- CAS
57-44-3- PubChem CID
- 2294
- DTXSID
DTXSID5022643- ChEMBL
CHEMBL444- ChEBI
CHEBI:31252- UNII
- 5WZ53ENE2P
- EC Number
- 200-331-2
- Nikkaji
- J2.326D
물성
구조 계산 물성
- XLogP
- 0.6
- 극성 표면적
- 75.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 247
실험 및 물리화학적 성질
Drugs
DEA NFLIS-Drug Category -> Depressants and Tranquilizers
DEA Schedule IV Controlled Substance -> Depressants
Pharmaceuticals -> Barbiturates
Pharmaceuticals -> Listed in ZINC15
Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds
SpringerMaterials PropertiesCrystal structure
LogP0.71
Animal DrugsPharmaceuticals -> Animal Drugs -> Approved in Taiwan
Dissociation Constants8.14 (at 15 °C)
Collision Cross Section145.28 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 188 · 188-192°C
- 끓는 점
- 318.14 °C · 318.14°C (rough estimate)
- 밀도
- 1.22 · 1.2200
- 굴절률
- 1.42 · 1.4200 (estimate)
- 인화점
- 11 °C · 11 °C
- 저장 조건
- 2 · 2-8°C
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 7.43 · 7.43(at 25℃)
- 색상
- 2 O의 · H2O의 희미한 쓴 결정; 다형성; 삼각 결정, 단사정 프리즘, 단사정 바늘 및 삼사정 결정
- 수용성
- 7.149 g/L · 7.149g/L(25 ºC)
- Merck
- 13 · 13,965
- 주요 응용
- 법의학 및 독성학의약품(소분자)수의사
- InChI
- 1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)
- InChIKey
- FTOAOBMCPZCFFF-UHFFFAOYSA-N
- SMILES
- CCC1(CC)C(=O)NC(=O)NC1=O
- EPA
- 5 · 5,5-Diethylbarbituric acid (57-44-3)
화학적 성질
White crystals or powder; bitter taste; odorless. Stable in air. Soluble in hot water, alcohol, ether, acetone, and ethyl acetate.
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
DEA schedule IV controlled substance
Status: Active Update: 26-05-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17765
Barbitone: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl-: Human health tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- rtecs
- CQ3500000
- ridadr
- UN 1230 3/PG 2
- 독성
- LDLo orl-cat: 280 mg/kg PHREA7 19,472,39
- risk_code
- 22-39/23/24/25-23/24/25-11-63-40-20
- hazard_code
- Xn,T,F
- safety_code
- 36-45-36/37-16-7
- 기존화학 물질
- KE-10519
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
- DEA Controlled Substances
- CSCN: 2145CSA SCH: Schedule IVNARC: No
화학 및 산업
약리 정보
ATC Code
N - Nervous system
QN - Nervous system
MeSH Pharmacological Classification
Drugs used to induce drowsiness or sleep or to reduce psychological excitement or anxiety.
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.
용도 및 제조
Use ClassificationPharmaceuticals -> Animal Drugs -> Approved in Taiwan
응용 분야
개요Barbital is an analytical reference material that is categorized as a barbiturate. It acts as an agonist at GABAA receptors to induce central nervous system depression. Formulations containing barbital have been used as a sedative to treat insomnia and seizures in human and veterinary medicine. Barbital is regulated as a Schedule IV compound in the United States. This product is intended for research and forensic applications.
용도Prototype of the barbiturate hypnotics.
상·하류 제품 정보
상류 원료
추가 설명
정의ChEBI: A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by two ethyl groups. Formerly used as a hypnotic (sleeping aid).
관련 반응
7건
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