기본 정보
- 표준 SMILES
Oc1ccc2cc[nH]c2c1- InChIKey
XAWPKHNOFIWWNZ-UHFFFAOYSA-N- 분자식
- C8H7NO
- 평균 분자량
- 133.15 g/mol
- 단동위원소 질량
- 133.05276384
개요
structure in first source
이름 및 식별자
- 우선 이름
- 6-Hydroxyindole
- IUPAC
- 1H-indol-6-ol
- 현지명
- 6-하이드록시인돌
- 영어명
- 6-Hydroxyindole
- 분자식
- C8H7NO
- 분자량
- 133.15
이름 및 동의어
6-Hydroxyindole2380-86-11H-indol-6-olIMEXINE OBA3I03JZ599TDTXSID20178497RefChem:104788DTXCID50100988417-020-46-indololMFCD00152101indol-6-ol
이름 더 보기
6-하이드록시인돌6-히드록시인돌6(1H)-indolol6-Hydroyindole6-HydroxyindoL6-carboxylindoline6-Hydroxyindole,97%6-Hydroxy-1H-indole
CHEMBL24138226-hydroxy indoleIndol-6-ol (6CI,7CI,8CI)indolol6hydroxyindoleUNII-3I03JZ599T6-hydroxy-indole1H-indole-6-ol
데이터베이스 식별자
- CAS
2380-86-1- PubChem CID
- 524508
- DTXSID
DTXSID20178497- ChEMBL
CHEMBL2413822- UNII
- 3I03JZ599T
- EC Number
- 417-020-4、626-440-9
- Nikkaji
- J467.722F
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 36 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 126
실험 및 물리화학적 성질
Cosmetics
Cosmetic ingredients (6-Hydroxyindole) -> CIR (Cosmetic Ingredient Review)
Hair dyeing
물리화학적 성질
- 녹는점
- 125 · 125-128 °C
- 끓는 점
- 343.2 · 343.2±15.0 °C(Predicted)
- 밀도
- 1.327 · 1.327±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · Sealed in dry,2-8°C
- 용해도
- 클로로포름(약간 용해됨, 가열), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 10.07 · 10.07±0.40(Predicted)
- 물리적 상태
- 반짝이는 결정성 분말
- 색상
- 흰색에서 황백색까지
- 화장품 원료 기능
- 머리 염색
- InChI
- InChI=1S/C8H7NO/c10-7-2-1-6-3-4-9-8(6)5-7/h1-5,9-10H
- InChIKey
- XAWPKHNOFIWWNZ-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=CC(O)=C2)C=C1
화학적 성질
White to off-white shiny crystalline powder
안전 및 규제
GHS 분류
GHS Classification
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Danger
H302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
유해성 정보
Regulatory InformationStatus: Active Update: 19-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33474
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute Tox. 4 (95.3%)
Acute toxicity - category 4
Acute Tox. 4 *
독성 정보
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
안전 데이터
- wgk
- 3
- ridadr
- UN 3077
- HS 번호
- 29339900
- risk_code
- 36/37/38-51/53-43-41-22
- hazard_code
- Xi,N,Xn
- safety_code
- 37/39-26-61-24-2
- 포장분류
- Ⅲ
- 위험 등급
- 9
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 2Eye Dam. 1Skin Sens. 1
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Metabolism/Metabolites6-Hydroxyindole is a known human metabolite of indole.
용도 및 제조
UsesCIR ingredient: 6-Hydroxyindole
Household ProductsInformation on 14 consumer products that contain 6-hydroxyindole in the following categories is provided:
Use ClassificationCosmetics -> Hair dyeing
응용 분야
용도Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulatorsReactant for asymmetrical synthesis of notoamide J as a potential biosynthetic precursor of prenylated indole alkaloidsReactant for preparation of (quinolinyloxymethyl)isoxazolecarboxylate esters antituberculosis agentsReactant for preparation of indolyl(propanolamine) derivatives as HIV inhibitorsReactant for preparation of indoleoxyacetic acid derivatives as peroxisome proliferator-activated receptor agonistsReactant for preparation of 1-aroylindole 3-aroylindoles combretastatin A-4 analogs as antitumor agents and tubulin polymerization inhibitors
상·하류 제품 정보
상류 원료
하류 제품
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