Nordiazepam

NORDIAZEPAM · DESMETHYLDIAZEPAM · NDZ · NDD · Dmdz · A 101 · Madar · Nordaz

식별자 및 물리적 특성

CAS No.	1088-11-5
분자식	C15H11ClN2O
평균 분자량	270.71 g/mol
단동위원소 질량	270.05599065 g/mol
SMILES	O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey	AKPLHCDWDRPJGD-UHFFFAOYSA-N
PubChem CID	2997
ChEMBL	CHEMBL523
ChEBI	CHEBI:111762
EC No.	214-123-4
DTXSID	DTXSID2049000

화학 및 물리적 성질

XLogP	2.9
극성 표면적	41.5
수소 결합 공여자 수	1
수소 결합 수용자 수	2
회전 가능 결합 수	1
무거운 원자 수	19
형식 전하	0
복잡도	376
물질 분류	Pharmaceutical
의약품	DEA NFLIS-Drug Category -> BenzodiazepinesDEA Schedule IV Controlled Substance -> DepressantsPharmaceuticals -> BenzodiazepinesPharmaceuticals -> Synthetic Cannabinoids or Psychoactive CompoundsPharmaceuticals -> Listed in ZINC15
용해도	>40.6 [ug/mL] (The mean of the results at pH 7.4)DMSO: >10mg/mL
Human Drugs	Pharmaceuticals
Collision Cross Section	160.1 Å² [M+H]+ [CCS Type: TWMethod: Major Mix IMS/Tof Calibration Kit (Waters)]
녹는점	208-210°C
끓는 점	453.1±45.0 °C(Predicted)
밀도	1.2576 (rough estimate)
굴절률	1.6330 (estimate)
인화점	11 °C
저장 조건	2-8°C
pKa(산도 계수)	pKa 3.5 12.0 (5%MeOH in H2O t=20 I=0.15) (Uncertain)
물리적 상태	깔끔한 &_& 파우더
색상	흰색에서 밝은 황갈색
주요 응용	임상 시험
InChI	1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
InChIKey	AKPLHCDWDRPJGD-UHFFFAOYSA-N
SMILES	Clc1ccc2NC(=O)CN=C(c3ccccc3)c2c1
LogP(분배 계수)	2.930
NIST	Nordazepam(1088-11-5)
EPA	2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-5-phenyl- (1088-11-5)

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 8.3% (4 of 48) of reports.WarningH302 (89.6%): 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 48 reports by companies from 4 notifications to the ECHA C&L Inventory.
규제 정보	DEA schedule IV controlled substanceStatus: Active Update: 04-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/216232H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-5-phenyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories	Acute Tox. 4 (89.6%)
Treatment	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.
독성 요약	Benzodiazepines bind nonspecifically to benzodiazepine receptors BNZ1, which mediates sleep, and BNZ2, which affects affects muscle relaxation, anticonvulsant activity, motor coordination, and memory. As benzodiazepine receptors are thought to be coupled to gamma-aminobutyric acid-A (GABAA) receptors, this enhances the effects of GABA by increasing GABA affinity for the GABA receptor. Binding of the inhibitory neurotransmitter GABA to the site opens the chloride channel, resulting in a hyperpolarized cell membrane that prevents further excitation of the cell.
Carcinogen Classification	No indication of carcinogenicity to humans (not listed by IARC).
Drug Induced Liver Injury	Drug-Induced Liver Injury Severity and Toxicity (DILIst)NordazepamDILI PositiveDOI:10.1016/j.drudis.2019.09.022
USGS Health-Based Screening Levels for Evaluating Water-Quality	NordiazepamPharmaceuticalSmith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
수질 위해 등급(WGK)	3
RTECS 번호	DF1750000
운송 번호(UN)	3249
독성	LD50 in mice (mg/kg): 2750 orally, >400 i.p. (Randall)LD50 in mice, rats (mg/kg): 1300, >5200 orally (company communication)
관세 코드	2933910000
위험 문구(R)	22-39/23/24/25-23/24/25-11
위험 표시	Xn,T,F
안전 문구(S)	7-16-36/37-45
포장분류	III
위험 등급	6.1(b)Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 2STOT SE 1
저장 분류	3 - Flammable liquids