Indole-3-Carboxylic Acid

HCID 69867CAS 771-50-6

기본 정보

표준 SMILES
O=C(O)c1c[nH]c2ccccc12
InChIKey
KMAKOBLIOCQGJP-UHFFFAOYSA-N
분자식
C9H7NO2
평균 분자량
161.16 g/mol
단동위원소 질량
161.04767846

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
MFCD000056243-Indolecarboxylate3-Indolylcarboxylic acid3-IndoleformateEINECS 212-231-6Indole - 3 Carboxylic acid3-IndolylcarboxylateTropisetron Hydrochloride EP Impurity B

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

실험 및 물리화학적 성질

LogP · 2건

1.99

1.99

Melting Point206.5 °C
Physical DescriptionSolid
Collision Cross Section132.4 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.

화학적 성질

light beige crystalline powder (recrystallized from acetate-petroleum ether). Soluble in ethanol, ether, acetate, insoluble in boiling water, benzene, insoluble in petroleum ether.

안전 및 규제

GHS 분류

GHS Classification · 4건

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

화학 및 산업

약리 정보

Metabolism/Metabolites3-Indole carboxylic acid has known human metabolites that include 3-Indole carboxylic acid glucuronide.
응용 분야 · 1건

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 · 1건

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%).

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]

추가 설명

정의ChEBI: Indole-3-carboxylic acid is an indole-3-carboxylic acid carrying a carboxy group at position 3. It has a role as a human metabolite and a bacterial metabolite. It is a conjugate acid of an indole-3-carboxylate.

관련 반응

147건

연결된 노트

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