기본 정보
- CAS
130007-86-2- 표준 SMILES
CC(C)(C)OC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21- InChIKey
DGPQGWRHSMFTSW-LLVKDONJSA-N- 분자식
- C18H20ClNO3
- 평균 분자량
- 333.8 g/mol
- 단동위원소 질량
- 333.1131712
이름 및 식별자
- 우선 이름
- (S)-tert-Butyl 1-(chloromethyl)-5-hydroxy-1H-benzo[e]indole-3(2H)-carboxylate
- IUPAC
- tert-butyl (1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxylate
- 영어명
- (S)-TERT-BUTYL 1-(CHLOROMETHYL)-5-HYDROXY-1H-BENZO[E]INDOLE-3(2H)-CARBOXYLATE
- 분자식
- C18H20ClNO3
- 분자량
- 333.81
이름 및 동의어
130007-86-2(S)-tert-Butyl 1-(chloromethyl)-5-hydroxy-1H-benzo[e]indole-3(2H)-carboxylatetert-butyl (S)-1-(chloromethyl)-5-hydroxy-1,2-dihydro-3H-benzo[e]indole-3-carboxylateMFCD29059844N-Boc-seco-CBItert-butyl (1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxylate3H-Benz[e]indole-3-carboxylic acid,1-(chloromethyl)-1,2-dihydro-5-hydroxy-, 1,1-dimethylethyl ester, (1S)-(S)-tert-Butyl1-(chloromethyl)-5-hydroxy-1H-benzo[e]indole-3(2H)-carboxylateSCHEMBL1903631DGPQGWRHSMFTSW-LLVKDONJSA-NAKOS027335669CS-15685
이름 더 보기
3H-Benz[e]indole-3-carboxylic acid, 1-(chloromethyl)-1,2-dihydro-5-hydroxy-, 1,1-dimethylethyl ester, (1S)-
SY247450CS-0029983F50370F601318(S)-3-Boc-1-(chloromethyl)-5-hydroxybenzo[e]indoline(S)-3-Boc-1-(chloromethyl)-5-hydroxy-2,3-dihydro-1H-benzo[e]indole(S)-tert-Butyl 1-(chloromethyl)-5-hydroxy-1H-benzo[e]indole-3(2H)-carboxylate 95% (HPLC)S)-Tert-Butyl 1-(chloromethyl)-5-hydroxy-1H-benzo[e]indole-3(2H)-carboxylate
데이터베이스 식별자
- CAS
130007-86-2- PubChem CID
- 14430733
- EC Number
- 808-351-9
- Nikkaji
- J609.294B
물성
구조 계산 물성
- XLogP
- 4
- 극성 표면적
- 49.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 450
물리화학적 성질
- 녹는점
- 161 °C · 161 °C (decomp)
- 끓는 점
- 493.7 · 493.7±45.0 °C(Predicted)
- 밀도
- 1.275 · 1.275±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 9.63 · 9.63±0.40(Predicted)
- InChI
- 1S/C18H20ClNO3/c1-18(2,3)23-17(22)20-10-11(9-19)16-13-7-5-4-6-12(13)15(21)8-14(16)20/h4-8,11,21H,9-10H2,1-3H3/t11-/m1/s1
- InChIKey
- DGPQGWRHSMFTSW-LLVKDONJSA-N
- SMILES
- OC1=C2C(C=CC=C2)=C3C(N(C(OC(C)(C)C)=O)C[C@H]3CCl)=C1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- ridadr
- UN 3077 9 / PGIII
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도N-Boc-CBI best used as its seco precursor (seco-N-Boc-CBI) is a simple alkylation subunit analog of that found in the naturally occurring antitumor agents the duocarmycins, yatakemycin, and CC-1065, which act by sequence selective DNA alkylation.
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