CAS 341988-36-1 Methyl indoline-6-carboxylate (HCID 16244446)

基本情報

CAS: 341988-36-1
標準SMILES: COC(=O)c1ccc2c(c1)NCC2
InChIKey: IVFIWGSRKYSLLR-UHFFFAOYSA-N
分子式: C10H11NO2
平均分子量: 177.2 g/mol
単同位体質量: 177.07897859

名称と識別子

優先名称: Methyl indoline-6-carboxylate
IUPAC: methyl 2,3-dihydro-1H-indole-6-carboxylate
現地名: インドリン-6-カルボン酸メチル塩酸塩
英語名: Methyl Indoline-6-carboxylate
分子式: C10H11NO2
分子量: 177.2

名称と別名

methyl indoline-6-carboxylatemethyl 2,3-dihydro-1H-indole-6-carboxylateDTXSID50585695RefChem:157902DTXCID50536460Methyl indoline-6-carboxylic acidMethyl 2,3-dihydro-1H-indole-6-carboxylic acid871-120-6341988-36-12,3-Dihydro-1H-indole-6-carboxylic acid methyl esterMFCD073716296-Methoxycarbonyl-2,3-dihydro-1H-indole

名称をさらに表示

インドリン-6-カルボン酸メチル塩酸塩indoleline-6-carboxylic acidmethyl estermethyl indoline-6-carboxylate - [M23157]Methyl2,3-dihydro-1H-indole-6-carboxylatatoMethyl indoline-6-carboxylate in stock Factory

2,3-dihydro-1H-indole-6-carboxylic acid methyl ester hydrochlorideMethylindoline-6-carboxylate1H-Indole-6-carboxylic acid, 2,3-dihydro-, methyl ester6-methoxycarbonylindolineSCHEMBL2898350SCHEMBL29906783IVFIWGSRKYSLLR-UHFFFAOYSA-N1H-INDOLE-6-CARBOXYLIC ACID,2,3-DIHYDRO-,METHYL ESTER

データベース識別子

CAS: 341988-36-1
PubChem CID: 16244446
DTXSID: DTXSID50585695
EC Number: 871-120-6

物性

構造計算による物性

XLogP: 1.9
極性表面積: 38.3 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: 2
重原子数: 13
形式電荷: 0
複雑度: 205

物理化学的性質

沸点: 315.6 · 315.6±31.0 °C(Predicted)
比重(密度): 1.162 · 1.162±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 4.26 · 4.26±0.20(Predicted)
InChI: InChI=1S/C10H11NO2/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8/h2-3,6,11H,4-5H2,1H3
InChIKey: IVFIWGSRKYSLLR-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(C(OC)=O)=C2)CC1

化学的性質

化学的特性White solid

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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.