기본 정보
- CAS
22316-55-8- 표준 SMILES
O=C1CC(=O)N(c2ccccc2)c2cc(Cl)ccc2N1- InChIKey
RRTVVRIFVKKTJK-UHFFFAOYSA-N- 분자식
- C15H11ClN2O2
- 평균 분자량
- 286.71 g/mol
- 단동위원소 질량
- 286.05090527
개요
N-Desmethylclobazam is a benzodiazepine.
이름 및 식별자
- 우선 이름
- Desmethylclobazam
- IUPAC
- 7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione
- 영어명
- 8-chloro-1-phenyl-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
- 분자식
- C15H11ClN2O2
- 분자량
- 286.71
이름 및 동의어
N-Desmethylclobazam22316-55-8DesmethylclobazamDemethylclobazamMZ4L647O2H1H-1,5-Benzodiazepine-2,4(3H,5H)-dione, 8-chloro-1-phenyl-DTXSID40176859CLOBAZAM METABOLITE M9RefChem:829785DTXCID6099350244-909-2Norclobazam
이름 더 보기
Einecs 244-909-2N-DemethylclobazamN-Desmethylclobazam (CRM)Clobazam Related Compound AN-Desmethylclobazam solution
Clofazin8-Chloro-1-phenyl-1H-1,5-benzodiazepine-2,4(3H,5H)-dioneN-Desmethyl Clobazam7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dioneClobazam EP Impurity ANOR-CLOBAZAM8-chloro-1-phenyl-1H-benzo[b][1,4]diazepine-2,4(3H,5H)-dione7-chloro-5-phenyl-1,5-dihydro-3H-1,5-benzodiazepine-2,4-dione
데이터베이스 식별자
- CAS
22316-55-8- PubChem CID
- 89657
- DTXSID
DTXSID40176859- ChEMBL
CHEMBL2260842- ChEBI
CHEBI:190616- UNII
- MZ4L647O2H
- EC Number
- 244-909-2
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 49.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 395
실험 및 물리화학적 성질
Collision Cross Section161.7 Ų [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]
물리화학적 성질
- 녹는점
- 239 °C · >239°C (dec.)
- 끓는 점
- 601.8 · 601.8±55.0 °C(Predicted)
- 밀도
- 1.363 · 1.363±0.06 g/cm3(Predicted)
- 인화점
- 2 ℃ · 2℃
- 저장 조건
- -20 °C · Controlled Substance, -20°C Freezer
- 용해도
- Acetonitrile (Soluble)
- 산도 계수 (pKa)
- 7.57 · 7.57±0.20(Predicted)
- 물리적 상태
- A neat solid
- 주요 응용
- 임상 시험
- InChI
- 1S/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19)
- InChIKey
- RRTVVRIFVKKTJK-UHFFFAOYSA-N
- SMILES
- O=C(C1)N(C2=CC=CC=C2)C3=C(C=CC(Cl)=C3)NC1=O
화학적 성질
Off-White Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H317 (84.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P271, P272, P280, P302+P352, P304+P340, P319, P321, P333+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationStatus: Active Update: 09-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19891
Hazard Classes and CategoriesSkin Sens. 1 (84.4%)
안전 데이터
- wgk
- 2
- ridadr
- UN 1648 3 / PGII
- 독성
- mouse,LD50,oral,> 2583mg/kg (2583mg/kg),United States Patent Document. Vol. #3760074,
- risk_code
- 11-20/21/22-36
- hazard_code
- F,Xn
- safety_code
- 16-36/37
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
약리 정보
Metabolism/MetabolitesN-desmethylclobazam is a known human metabolite of clobazam.
MeSH Pharmacological ClassificationDrugs used to prevent SEIZURES or reduce their severity.
Tissue LocationsKidney
Cellular LocationsCytoplasm
응용 분야
개요N-Desmethylclobazam (Item No. 18564) is an analytical reference material that is structurally categorized as a benzodiazepine. It is a major active metabolite of clobazam, produced primarily by the action of cytochrome P450 isoform 3A4. N-Desmethylclobazam positively modulates GABAA receptors (EC50s range from 98 to 151 μM, depending on subunit configuration). This product is intended for research and forensic applications.
용도The major metabolite of Clobazam Controlled substance (depressant).
일반 설명A Certified Solution Standard for use in LC or GC applications from forensic and forensic toxicology analysis to urine drug testing. N-Desmethylclobazam, found in urine, serum, and plasma, is the pharmacologically active, major metabolite of clobazam.
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