기본 정보
- CAS
939-69-5- 표준 SMILES
N#Cc1nc2ccc(O)cc2s1- InChIKey
SQAVNBZDECKYOT-UHFFFAOYSA-N- 분자식
- C8H4N2OS
- 평균 분자량
- 176.2 g/mol
- 단동위원소 질량
- 176.00443375
이름 및 식별자
- 우선 이름
- 2-Cyano-6-hydroxybenzothiazole
- IUPAC
- 6-hydroxy-1,3-benzothiazole-2-carbonitrile
- 현지명
- 2-시아노-6-하이드록시벤조티아졸
- 영어명
- 2-Cyano-6-hydroxybenzothiazole
- 분자식
- C8H4N2OS
- 분자량
- 176.2
이름 및 동의어
2-Cyano-6-hydroxybenzothiazole939-69-5DTXSID10432318RefChem:259632DTXCID403831476-hydroxybenzo[d]thiazole-2-carbonitrile6-hydroxy-1,3-benzothiazole-2-carbonitrile6-hydroxybenzothiazole-2-carbonitrileMFCD00296905C8H4N2OS6-Hydroxy-benzothiazole-2-carbonitrile2-Benzothiazolecarbonitrile, 6-hydroxy-
이름 더 보기
2-시아노-6-하이드록시벤조티아졸D-OHE3 ligase Ligand 802-cyano-6-hydroxybenzothiazoL6-Hydroxy-Benzothiazole-2-Carb2-Cyano-6-hydroxy-benzo[d]thiazole2-Cyano-6-hydroxy-1,3-benzothiazole2-Cyano-6-hydroxybenzothiazole, >=95%6-Hydroxy-2-Benzothiazolecarbonitrile2-Benzothiazolecarbonitrile, 6-hydroxy
6-hydroxy-2-cyano-benzothiazoleACN-049426SCHEMBL1406566-hydroxy-2-cyanobenzothiazoleSCHEMBL294092812-Benzothiazolecarbonitrile, 6-hSQAVNBZDECKYOT-UHFFFAOYSA-NGEO-00837
데이터베이스 식별자
- CAS
939-69-5- PubChem CID
- 9881912
- DTXSID
DTXSID10432318- EC Number
- 633-632-6
- Nikkaji
- J1.613.044C
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 85.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 224
물리화학적 성질
- 녹는점
- 211 · 211-213°C
- 끓는 점
- 374.7 · 374.7±34.0 °C(Predicted)
- 밀도
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 7.52 · 7.52±0.40(Predicted)
- 물리적 상태
- 결정질 고체
- 색상
- 연노랑
- InChI
- InChI=1S/C8H4N2OS/c9-4-8-10-6-2-1-5(11)3-7(6)12-8/h1-3,11H
- InChIKey
- SQAVNBZDECKYOT-UHFFFAOYSA-N
- SMILES
- S1C2=CC(O)=CC=C2N=C1C#N
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
안전 데이터
- wgk
- 3
- ridadr
- UN3439
- HS 번호
- 2934208090
- risk_code
- 22-36
- hazard_code
- Xn
- safety_code
- 26-36/37
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
개요2-Cyano-6-hydroxybenzothiazole (CBTOH) is a critical intermediate in D-luciferin biosynthesis, also used for its chemical synthesis and as luciferin bioluminescence precursor for chemical analysis. Firefly light emission involves the enzymatic oxidation of D-luciferin to yield electronically excited oxyluciferin, which is the bioluminescent molecule. Oxyluciferin is afterwards enzymatically oxidized to thioglycolic acid and CBTOH, which regenerates luciferin by condensation with cysteine[1].
용도2-Cyano-6-hydroxybenzothiazole serves as a synthetic precursor for firefly luciferin via condensation with cysteine, and acts as an enhancer of light emission in the luminol/hydrogen peroxide system[3][4].
상·하류 제품 정보
상류 원료
공급사100 곳
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
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