5-히드록시인돌-2-카르복시산

5-Hydroxyindole-2-carboxylic acid

HCID 88958CAS 21598-06-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1cc2cc(O)ccc2[nH]1
InChIKey: BIMHWDJKNOMNLD-UHFFFAOYSA-N
분자식: C9H7NO3
평균 분자량: 177.16 g/mol
단동위원소 질량: 177.04259308

개요

5-Hydroxyindole-2-carboxylic acid is an indolyl carboxylic acid.

이름 및 식별자

우선 이름: 5-Hydroxyindole-2-carboxylic acid
IUPAC: 5-hydroxy-1H-indole-2-carboxylic acid
현지명: 5-히드록시인돌-2-카르복시산
영어명: 5-Hydroxyindole-2-carboxylic acid
분자식: C9H7NO3
분자량: 177.16

이름 및 동의어

21598-06-15-Hydroxyindole-2-carboxylic acid5-Hydroxy-1H-indole-2-carboxylic acid5-Hydroxy-2-indolecarboxylic acid5XP5R85YFDNSC 1173381H-Indole-2-carboxylic acid, 5-hydroxy-NSC-117338DTXSID50175959EINECS 244-468-6RefChem:102889DTXCID7098450

이름 더 보기

5-히드록시인돌-2-카르복시산5-히드록시인돌-2-카르복실산5-HO-ICA5-Hydroxyindole-2-carboxylicacid,97%5-Hydroxy-2-indolecarboxylic acid 98%5-Hydroxyindole-2-carboxylic acid 98%5-Hydroxy-2-indolecarboxylic acid,98%

244-468-6BIMHWDJKNOMNLD-UHFFFAOYSA-NMFCD000056155-Hydroxyindole-2-carboxylicacidNSC117338Oprea1_4122525-Hydroxyindole-2-carboxylic acid, 98%SY039818

데이터베이스 식별자

CAS: 21598-06-1
PubChem CID: 88958
DTXSID: DTXSID50175959
ChEMBL: CHEMBL1368373
ChEBI: CHEBI:167509
UNII: 5XP5R85YFD
EC Number: 244-468-6
Nikkaji: J226.235E

물성

구조 계산 물성

XLogP: 2
극성 표면적: 73.3 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 219

물리화학적 성질

녹는점: 249 °C · 249 °C (dec.) (lit.)
끓는 점: 309.06 °C · 309.06°C (rough estimate)
밀도: 1.3312 · 1.3312 (rough estimate)
굴절률: 1.52 · 1.5200 (estimate)
저장 조건: 2 · Sealed in dry,2-8°C
용해도: 클로로포름/에탄올(1:1): 용해성50mg/mL, 투명하거나 약간 흐릿함, 노란색에서 갈색
물리적 상태: 발연 액체
산도 계수 (pKa): 4.38 · 4.38±0.30(Predicted)
색상: 무색투명~미황색
BRN: 153214 · 153214

화학적 성질

light yellow to beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 36/37/38-21/22
hazard_code: Xi,Xn
safety_code: 26-36-36/37/39

화학 및 산업

응용 분야 · 2건

용도• ;Reactant for preparation of indole C5-O-substituted seco-cyclopropylindole analogs as potential anticancer agents• ;Reactant for microwave combinatorial synthesis of indolic arylpiperazine derivatives as ligands for 5-HT1A, 5-HT2A, and 5-HT2C receptors1• ;Reactant for preparation of melanins as novel nature-inspired radioprotectors2• ;Reactant for preparation of 5-Hydroxyindole-2-carboxylic acid amides as histamine-3 receptor inverse agonists for the treatment of obesity3• ;Reactant for preparation of conformationally constrained peptidomimetic inhibitors of signal

일반 설명5-Hydroxyindole-2-carboxylic acid on oxidation with KMnO4 yields pyrrole-2,3,5-tricarboxylic acid.