기본 정보
- CAS
700-06-1- 표준 SMILES
OCc1c[nH]c2ccccc12- InChIKey
IVYPNXXAYMYVSP-UHFFFAOYSA-N- 분자식
- C9H9NO
- 평균 분자량
- 147.17 g/mol
- 단동위원소 질량
- 147.06841391
개요
Indole-3-methanol is an indolyl alcohol carrying a hydroxymethyl group at position 3. It is a constituent of the cruciferous vegetables and had anticancer activity. It has a role as an antineoplastic agent and a plant metabolite.
이름 및 식별자
- 우선 이름
- Indole-3-Carbinol
- IUPAC
- 1H-indol-3-ylmethanol
- 현지명
- 인돌-3-카르비놀
- 영어명
- Indole-3-carbinol
- 분자식
- C9H9NO
- 분자량
- 147.17
이름 및 동의어
Indole-3-carbinol700-06-1INDOLE-3-METHANOL3-Hydroxymethylindole1H-Indole-3-methanol1H-indol-3-ylmethanol3-IndolylcarbinolI3C cpdDTXSID7031458Indole 3-carbinolNSC-525801C11E72455F
이름 더 보기
인돌-3-카르비놀I3CIndol-3-carbinolINDOLE-3-CARBINOLEThermal conductive oile-3-carbinoLndolemethanol
DTXCID5011458CHEBI:24814RefChem:148195211-836-23-Indolemethanol(1H-Indol-3-yl)methanolIndinol3-Indolylmethanol
데이터베이스 식별자
- CAS
700-06-1- PubChem CID
- 3712
- DTXSID
DTXSID7031458- ChEMBL
CHEMBL155625- ChEBI
CHEBI:24814- UNII
- C11E72455F
- EC Number
- 211-836-2
- Nikkaji
- J193.059A
물성
구조 계산 물성
- XLogP
- 1.1
- 극성 표면적
- 36 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 138
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
Solubility7 [ug/mL] (The mean of the results at pH 7.4)
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point90 °C
Physical DescriptionSolid
Collision Cross Section122.38 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 96 · 96-99 °C (lit.)
- 끓는 점
- 267.28 °C · 267.28°C (rough estimate)
- 밀도
- 1.1135 · 1.1135 (rough estimate)
- 굴절률
- 1.567 · 1.5670 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 메탄올에 용해됨
- 물리적 상태
- 결정질 분말 또는 플레이크
- 산도 계수 (pKa)
- 15.1 · 15.10±0.10(Predicted)
- 색상
- 황백색에서 노란색-주황색까지
- BRN
- 121323 · 121323
- 안정성
- 2 · 2-80C
- InChI
- InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2
- InChIKey
- IVYPNXXAYMYVSP-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=CC=C2)C(CO)=C1
- LogP
- 1.366 · 1.366 (est)
화학적 성질
Indole-3-carbinol is an off-white powder. It is soluble in organic solvents such as benzene, ethanol, DMSO, and dimethyl formamide (DMF), which should be purged with an inert gas. The solubility of Indole-3-carbinol in ethanol and DMF is approximately 10 mg/ml and approximately 3 mg/ml in DMSO. Indole-3-carbinol is an unstable compound that undergoes rapid oligomerization in acid pH environments, like the stomach.
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)
독성 정보
Carcinogen Classification
Indole-3-Carbinol
TR-584: Toxicology Studies of Indole-3-Carbinol (CASRN 700-06-1) in F344/N Rats and B6C3F1/N Mice and Toxicology and Carcinogenesis Studies of Indole-3-Carbinol in Harlan Sprague Dawley Rats and B6C3F1/N Mice (Gavage Studies) (2017 )
05/22/14
No Evidence
Some Evidence
Clear Evidence
안전 데이터
- wgk
- 3
- rtecs
- NL9483000
- HS 번호
- 29339900
- risk_code
- 36/38
- hazard_code
- Xi
- safety_code
- 26-36
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationAgents that reduce the frequency or rate of spontaneous or induced tumors independently of the mechanism involved.
응용 분야
출처Indole-3-carbinol is produced by members of the family Cruciferae, and particularly members of the genus Brassica (e.g., cabbage, radishes, cauliflower, broccoli, Brussels sprouts, and daikon).
용도Indole-3-carbinol has been used for encapsulation with poly-lactic-co-glycolic acid (PLGA), to study its in-vitro anti-cancerogenic effects on breast adenocarcinoma epithelial (MCF7), colon adenocarcinoma epithelial (Caco2), prostate carcinoma epithelial (PC3) cells. It has also been used as a cytochrome P4501A (CYP1A) inducer.
일반 설명Indole-3-carbinol is a novel secondary plant metabolite produced in cruciferous vegetables, such as cabbage, cauliflower and brussels sprouts.
제조 방법
Using indole, phosphorus oxychloride and N,N-dimethylformamide as raw materials, indole-3-carbaldehyde was synthesized by Vilsmeier-Haack reaction with a yield of 87.1%.
상·하류 제품 정보
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추가 설명
정의ChEBI: Indole-3-carbinol is an indolyl alcohol carrying a hydroxymethyl group at position 3. It is a constituent of the cruciferous vegetables and had anticancer activity.
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