기본 정보
- 표준 SMILES
O=C(O)c1ccc2[nH]ccc2c1- InChIKey
IENZCGNHSIMFJE-UHFFFAOYSA-N- 분자식
- C9H7NO2
- 평균 분자량
- 161.16 g/mol
- 단동위원소 질량
- 161.04767846
개요
Indole-5-carboxylic acid is an indolecarboxylic acid in which the carboxy group is the only substituent and is located at position 5. It has a role as a plant metabolite.
이름 및 식별자
- 우선 이름
- 1H-Indole-5-Carboxylic Acid
- IUPAC
- 1H-indole-5-carboxylic acid
- 현지명
- 인돌-5-카르복실산
- 영어명
- Indole-5-carboxylic acid
- 분자식
- C9H7NO2
- 분자량
- 161.16
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
1670-81-1- PubChem CID
- 74280
- DTXSID
DTXSID80168218- ChEMBL
CHEMBL2018158- ChEBI
CHEBI:131778- EC Number
- 216-799-6
- Nikkaji
- J195.309E
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 53.1 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 193
물리화학적 성질
- 녹는점
- 211 · 211-213 °C (lit.)
- 끓는 점
- 287.44 °C · 287.44°C (rough estimate)
- 밀도
- 1.248 · 1.2480 (rough estimate)
- 굴절률
- 1.505 · 1.5050 (estimate)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 에탄올(50mg/ml), 디메틸설폭사이드 및 메탄올에 용해됩니다.
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 4.4 · 4.40±0.30(Predicted)
- 색상
- 연한 베이지색에서 노란색까지
- BRN
- 124391 · 124391
- InChI
- InChI=1S/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,(H,11,12)
- InChIKey
- IENZCGNHSIMFJE-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=C(C(O)=O)C=C2)C=C1
화학적 성질
light beige to yellow powder
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
안전 데이터
- wgk
- 3
- HS 번호
- 29339990
- risk_code
- 36/37/38-21/22
- hazard_code
- Xn,Xi
- safety_code
- 22-24/25-36/37/39-26
- 위험 등급
- IRRITANT
- 스토리지 클래스
- 13 - Non Combustible Solids
화학 및 산업
응용 분야
용도Indole-5-carboxylic acid is the suitable reagent used to study the intermolecular excited state proton transfer in indole-2-carboxylic acid and indole-5-carboxylic acid in various solvents in acidic, basic, and neutral media by steady state and time resolved fluorescence spectroscopy. It may be used in the electrochemical synthesis of poly(indole-5-carboxylic acid) (PICA) films. Also used as reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles, as potential anticancer immunomodulators, synthesis of indirubin derivatives and amide conjugates with ketoprofen, as inhibitors of Gli1-mediated transcription in Hedgehog pathway.
일반 설명Indole-5-carboxylic acid is an indole derivative. On electropolymerization, it affords electroactive polymer film of poly(indole-5-carboxylic-acid). Different concentrations of indole-5-carboxylic acid in sulfuric acid solution has been investigated for the preventive action against mild steel corrosion. On electropolymerization it affords a trimeric product. Characterization studies of the trimeric product by 1H NMR and various one- and two-dimensional NMR techniques have been reported.
상·하류 제품 정보
상류 원료
하류 제품
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