Indole-3-Carboxylic Acid
기본 정보
- CAS
771-50-6- 표준 SMILES
O=C(O)c1c[nH]c2ccccc12- InChIKey
KMAKOBLIOCQGJP-UHFFFAOYSA-N- 분자식
- C9H7NO2
- 평균 분자량
- 161.16 g/mol
- 단동위원소 질량
- 161.04767847
개요
Indole-3-carboxylic acid is an indole-3-carboxylic acid carrying a carboxy group at position 3. It has a role as a bacterial metabolite and a human metabolite. It is a conjugate acid of an indole-3-carboxylate.
이름 및 식별자
- 우선 이름
- Indole-3-Carboxylic Acid
- IUPAC
- 1H-indole-3-carboxylic acid
- 영어명
- Indole-3-carboxylic acid
- 분자식
- C9H7NO2
- 분자량
- 161.16
이름 및 동의어
Indole-3-carboxylic acid1H-Indole-3-carboxylic acid771-50-63-CarboxyindoleCHEBI:2480959711R38B0DTXSID50227886RefChem:923413DTXCID00150377212-231-63-Indoleformic acid3-Indolecarboxylic acid
이름 더 보기
ICOe-3-carboxyL3-Indoleformic3-indoleic acid3-IndolecarboxylicIndol-3-carbonsureIndole-3-carboxylic
3-IndolecarboxylateMFCD000056243-Indoleformate3-Indolylcarboxylic acid3-IndolylcarboxylateEINECS 212-231-6Indole - 3 Carboxylic acid.beta.-Indolylcarboxylic acid
데이터베이스 식별자
- CAS
771-50-6- PubChem CID
- 69867
- DTXSID
DTXSID50227886- ChEMBL
CHEMBL387527- ChEBI
CHEBI:24809- UNII
- 59711R38B0
- EC Number
- 212-231-6
- Nikkaji
- J113.034J
물성
구조 계산 물성
- XLogP
- 2
- 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
실험 및 물리화학적 성질
LogP
1.99
1.99
Melting Point206.5 °C
Physical DescriptionSolid
Collision Cross Section124.5 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
물리화학적 성질
- 녹는점
- 232 · 232-234 °C (dec.)(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
- 2 · 2-8°C
- 용해도
- 95 % · 95% 에탄올에 용해됨: 50mg/ml, 메탄올에도 용해됨.
- 산도 계수 (pKa)
- 3.9 · 3.90±0.10(Predicted)
- 물리적 상태
- 가루
- 색상
- 라이트 베이지
- BRN
- 129435 · 129435
- InChI
- InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (40%): 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 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (40%)
안전 데이터
- wgk
- 3
- rtecs
- NK7882892
- HS 번호
- 29339900
- 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
- 11 - Combustible Solids
화학 및 산업
약리 정보
Metabolism/Metabolites3-Indole carboxylic acid has known human metabolites that include 3-Indole carboxylic acid glucuronide.
응용 분야
일반 설명The structures of the derivatives of indole-3-carboxylic acid were studied using gas chromatography with high resolution mass spectrometry (GC-HRMS), ultra-high performance liquid chromatography in combination with high resolution tandem mass spectrometry (UHPLC-HRMS), nuclear magnetic resonance spectroscopy (NMR) and Fourier transform infrared spectroscopy (FT-IR).
제조 방법
indole-3-carboxylic acid can be synthesized by the hydrolysis reaction of 3-trichloroacetyl indole: add 235g 3-trichloroacetyl indole into 1000ml methanol, slowly drop an appropriate amount of 50% KOH solution, heat up and reflux for 18 hours, cool to room temperature, The methanol was recovered by concentration, and the residual liquid was left; 1500 ml of water was added to the residual liquid, hydrochloric acid was added dropwise to adjust pH=3～4, and then filtered, and the solid obtained by filtration was dried to obtain 144g of indole-3-carboxylic acid crude product; The crude product was slurried with 100g of ethyl acetate for 25 minutes,filtered and dried to obtain indole-3-carboxylic acid (137g, yield 91.8%).
상·하류 제품 정보
상류 원료
관련 반응
147건
화합물 노트
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