1-(4-Chlorobenzyl)-5-methoxy-2-methylindole-3-acetic acid

HCID 4059895

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 4584-39-8
標準SMILES: COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(Cl)cc1
InChIKey: ZCEPWIDYPWMCOY-UHFFFAOYSA-N
分子式: C19H18ClNO3
平均分子量: 343.8 g/mol
単同位体質量: 343.09752112

名称と識別子

優先名称: 1-(4-Chlorobenzyl)-5-methoxy-2-methylindole-3-acetic acid
IUPAC: 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid

名称と別名

1-(4-Chlorobenzyl)-5-methoxy-2-methylindole-3-acetic acid4584-39-8DTXSID001018826RefChem:425189DTXCID901476843995-841-1NOCAS_10188262-{1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl}acetic acidNCGC00015217-01Indomethacin Impurity 1Lopac-C-1610Lopac0_000239

名称をさらに表示

SCHEMBL1322507CHEMBL1256814ZCEPWIDYPWMCOY-UHFFFAOYSA-NHMS3260P19Tox21_500239SBB058158AKOS024374946CCG-204334

データベース識別子

CAS: 4584-39-8
PubChem CID: 4059895
DTXSID: DTXSID001018826
ChEMBL: CHEMBL1256814
EC Number: 995-841-1
Nikkaji: J292.169C

物性

構造計算による物性

XLogP: 4.3
極性表面積: 51.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 5
重原子数: 24
形式電荷: 0
複雑度: 438

安全と法規制

GHS分類

GHS Classification · 4 件

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.