Ethyl 2-amino-1-benzothiophene-3-carboxylate

HCID 699464

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基本情報

CAS: 7311-95-7
標準SMILES: CCOC(=O)c1c(N)sc2ccccc12
InChIKey: XNASJEQIJMDBQN-UHFFFAOYSA-N
分子式: C11H11NO2S
平均分子量: 221.28 g/mol
単同位体質量: 221.05104959

名称と識別子

優先名称: Ethyl 2-amino-1-benzothiophene-3-carboxylate
IUPAC: ethyl 2-amino-1-benzothiophene-3-carboxylate
英語名: Ethyl-2-amino-benzo(b)thiophene-3-carboxylate
分子式: C11H11NO2S
分子量: 221.28

名称と別名

7311-95-7ethyl 2-amino-1-benzothiophene-3-carboxylateDTXSID70351399RefChem:342580DTXCID50302465676-399-6ethyl 2-aminobenzo[b]thiophene-3-carboxylate2-amino-benzo[b]thiophene-3-carboxylic acid ethyl esterethyl-2-amino-benzo(b)thiophene-3-carboxylateMFCD00102506ethyl 2-aminobenzothiophene-3-carboxylateethyl 2-aminobenzo(b)thiophene-3-carboxylate

名称をさらに表示

AKOS B000948ART-CHEM-BB B000948ETHYL-2-AMINO-BENZO(B)THI...ETHYL-2-AMINO-BENZO(B)THIOPHENE-3-CARBOX2-Amino-benzo[b]thiophene-3-carboxylic acidETHYL-2-AMINO-BENZO(B)THIOPENE-3-CARBOXYLATE2-amino-3-benzothiophenecarboxylic acid ethyl ester2-aminobenzothiophene-3-carboxylic acid ethyl ester

2-aminobenz2-Aminobenzo[b]thiophene-3-carboxylic acid ethyl esterOprea1_006777Oprea1_140740IFLab1_000972SCHEMBL2307828XNASJEQIJMDBQN-UHFFFAOYSA-NHMS1414M04

データベース識別子

CAS: 7311-95-7
PubChem CID: 699464
DTXSID: DTXSID70351399
EC Number: 676-399-6
Nikkaji: J3.356.163F

物性

構造計算による物性

XLogP: 2.7
極性表面積: 80.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 15
形式電荷: 0
複雑度: 247

物理化学的性質

融点: 107 · 107-108 °C
沸点: 373.4 · 373.4±22.0 °C(Predicted)
比重(密度): 1.303 · 1.303±0.06 g/cm3(Predicted)
貯蔵温度: 30 °C · Store below +30°C.
外見: solid
酸解離定数(Pka): 1.24 · 1.24±0.10(Predicted)
InChI: 1S/C11H11NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h3-6H,2,12H2,1H3
InChIKey: XNASJEQIJMDBQN-UHFFFAOYSA-N

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.