5-메톡시-2-메틸-3-인돌아세트산

5-Methoxy-2-methylindole-3-acetic acid

HCID 76151CAS 2882-15-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ccc2[nH]c(C)c(CC(=O)O)c2c1
InChIKey: TXWGINUZLBAKDF-UHFFFAOYSA-N
분자식: C12H13NO3
평균 분자량: 219.24 g/mol
단동위원소 질량: 219.08954328

개요

N-Deschlorobenzoyl indomethacin is a member of indole-3-acetic acids.

이름 및 식별자

우선 이름: 5-Methoxy-2-methylindole-3-acetic acid
IUPAC: 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
현지명: 5-메톡시-2-메틸-3-인돌아세트산
영어명: 5-Methoxy-2-methyl-3-indoleacetic acid
분자식: C12H13NO3
분자량: 219.24

이름 및 동의어

2882-15-75-methoxy-2-methylindole-3-acetic acid5-Methoxy-methylindoleacetic acidKY9AD0AQM0Deschlorobenzoylindomethacin(des-4-chlorobenzoyl)indomethacinDTXSID00183009RefChem:913496DTXCID601055005-Methoxy-2-methyl-3-indoleacetic acid2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acidN-Deschlorobenzoyl indomethacin

이름 더 보기

5-메톡시-2-메틸-3-인돌아세트산NSC 970265-MeO,2-Me-IAAVITAS-BB TBB000392TIMTEC-BB SBB003362Indomethacin USP RC AAcemetacin Impurity 3Indomethacin Impurity BIndomethacin Impurity 13Indomethacin EP Impurity B

(5-Methoxy-2-methyl-1H-indol-3-yl)acetic acid5 MIAA1H-Indole-3-acetic acid, 5-methoxy-2-methyl-MFCD00005618Indometacin EP Impurity BDESCHLOROBENZOYL INDOMETHACINNSC-970262-(5-methoxy-2-methylindol-3-yl)acetic acid

데이터베이스 식별자

CAS: 2882-15-7
PubChem CID: 76151
DTXSID: DTXSID00183009
ChEMBL: CHEMBL1058
ChEBI: CHEBI:172459
UNII: KY9AD0AQM0
EC Number: 220-734-7
Nikkaji: J306.806D

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 62.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 269

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Metabolite of Acemetacin

물리화학적 성질

녹는점: 161 · 161-163 °C (lit.)
끓는 점: 360.05 °C · 360.05°C (rough estimate)
밀도: 1.1825 · 1.1825 (rough estimate)
굴절률: 1.527 · 1.5270 (estimate)
저장 조건: 2 · 2-8°C
용해도: 메탄올 에 용해됨
산도 계수 (pKa): 4.22 · 4.22±0.30(Predicted)
물리적 상태: 결정성 분말
색상: 미색~연한 노란색 또는 연한 베이지색
InChI: 1S/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15)
InChIKey: TXWGINUZLBAKDF-UHFFFAOYSA-N
SMILES: COc1ccc2[nH]c(C)c(CC(O)=O)c2c1

화학적 성질

slightly yellow fine crystalline powder

안전 및 규제

안전 데이터

wgk: 3
HS 번호: 29349990
safety_code: 24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Tissue LocationsKidney

Cellular LocationsExtracellular

응용 분야 · 2건

용도5-Methoxy-2-methyl-3-indoleacetic acid was used for quantitative determination of indomethacin and its major impurities in suppository and capsule formulations by HPLC. 5-Methoxy-2-methyl-3-indoleacetic acid was used in a study to develop fast, sensitive and simultaneous determination of metabolites of serotonin using liquid chromatography with mass spectrometric detection.

일반 설명5-Methoxy-2-methyl-3-indoleacetic acid is hydrolysis product of indomethacin.