5-메틸린돌-2-카르복실산

5-methyl-1H-indole-2-carboxylic acid

HCID 259188CAS 10241-97-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: DAITVOCMWPNFTL-UHFFFAOYSA-N
분자식: C10H9NO2
평균 분자량: 175.18 g/mol
단동위원소 질량: 175.06332853

이름 및 식별자

우선 이름: 5-methyl-1H-indole-2-carboxylic acid
IUPAC: 5-methyl-1H-indole-2-carboxylic acid
현지명: 5-메틸린돌-2-카르복실산
영어명: 5-METHYLINDOLE-2-CARBOXYLIC ACID
분자식: C10H9NO2
분자량: 175.18

이름 및 동의어

5-Methyl-1H-indole-2-carboxylic acidDAITVOCMWPNFTL-UHFFFAOYSA-DTXSID20293351RefChem:536907DTXCID90244491680-894-2InChI=1/C10H9NO2/c1-6-2-3-8-7(4-6)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)10241-97-15-Methylindole-2-carboxylic acid1H-Indole-2-carboxylic acid, 5-methyl-MFCD000471665-Methyl-2-indolecarboxylic acid

이름 더 보기

5-메틸린돌-2-카르복실산5-Me-ICANSC 88873AKOS JY20834395-Methylindole-2-carboxyllic Acid5-METHYLINDOLE-2-CARBOXYLIC ACID (5MeI2CA)5-Methylindole-2-carboxylic acid≥ 98% (HPLC)

NSC88873CHEMBL23328SCHEMBL704614BDBM50009123NSC-88873CS-W007370NCGC00338875-01SY031705

데이터베이스 식별자

CAS: 10241-97-1
PubChem CID: 259188
DTXSID: DTXSID20293351
ChEMBL: CHEMBL23328
EC Number: 680-894-2
Nikkaji: J236.359C

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 53.1 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 217

물리화학적 성질

녹는점: 236 · 236-238°C (dec.)
끓는 점: 236 °C · 236 °C(Press: 4.0 Torr)
밀도: 1.34 · 1.340±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 4.48 · 4.48±0.30(Predicted)
수용성: 에탄올(50mg/ml)에 용해됩니다. 물에 불용성.
BRN: 144055 · 144055
InChI: InChI=1S/C10H9NO2/c1-6-2-3-8-7(4-6)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKey: DAITVOCMWPNFTL-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(C)C=C2)C=C1C(O)=O

화학적 성질

Light brown 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 7 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: 2933998090
risk_code: 36/37/38
safety_code: 26-36
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야 · 1건

용도5-Methylindole-2-carboxylic acid is a compound used in the synthesis of Pin1 inhibitors as potential antitumor agents. reactant in preparation of Pin1 inhibitors as potential antitumor agents reactant in preparation of non-imidazole human histamine H4 receptor antagonists