기본 정보
- 표준 SMILES
OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2- InChIKey
BHUYWUDMVCLHND-UHFFFAOYSA-N- 분자식
- C17H12Cl2N4O
- 평균 분자량
- 359.2 g/mol
- 단동위원소 질량
- 358.0388164
이름 및 식별자
- 우선 이름
- alpha-Hydroxytriazolam
- IUPAC
- [8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
- 영어명
- ALPHA-HYDROXYTRIAZOLAM
- 분자식
- C17H12Cl2N4O
- 분자량
- 359.21
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
37115-45-0- PubChem CID
- 1963
- DTXSID
DTXSID50958284- ChEMBL
CHEMBL3246753- ChEBI
CHEBI:166535- UNII
- J53Y2M2SAH
- EC Number
- 636-834-2
- Nikkaji
- J435.417F
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 63.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 491
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 239 · 239-241°C
- 끓는 점
- 581.7 · 581.7±60.0 °C(Predicted)
- 밀도
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- 인화점
- 9 ℃ · 9℃
- 저장 조건
- -20 °C · Controlled Substance, -20°C Freezer
- 용해도
- DMF(약간 용해됨), DMSO(약간 용해됨)
- 물리적 상태
- 백색 고체.
- 산도 계수 (pKa)
- 12.9 · 12.90±0.10(Predicted)
- InChI
- 1S/C17H12Cl2N4O/c18-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)19)20-8-15-21-22-16(9-24)23(14)15/h1-7,24H,8-9H2
- InChIKey
- BHUYWUDMVCLHND-UHFFFAOYSA-N
- SMILES
- OCc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4-n12
화학적 성질
Light Green Solid
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal];H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation];H361 (97.5%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 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
4H-1,2,4Triazolo4,3-a1,4benzodiazepine-1-methanol, 8-chloro-6-(2-chlorophenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
규제 정보
Regulatory Information
4H-1,2,4Triazolo4,3-a1,4benzodiazepine-1-methanol, 8-chloro-6-(2-chlorophenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
안전 데이터
- wgk
- 3
- ridadr
- UN1230 - class 3 - PG 2 - Methanol, solution
- risk_code
- 20/21/22-63-39/23/24/25-23/24/25-11
- hazard_code
- Xn,T,F
- safety_code
- 22-36-45-36/37-16-7
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralRepr. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
응용 분야
용도A metabolite of Triazolam (T767380).
공급사4 곳
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