Methyl 2-amino-4-methylthiophene-3-carboxylate

HCID 2759773

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基本情報

CAS: 4651-98-3
標準SMILES: COC(=O)c1c(C)csc1N
InChIKey: PLLLBSPBFALBFB-UHFFFAOYSA-N
分子式: C7H9NO2S
平均分子量: 171.22 g/mol
単同位体質量: 171.0353997

名称と識別子

優先名称: Methyl 2-amino-4-methylthiophene-3-carboxylate
IUPAC: methyl 2-amino-4-methylthiophene-3-carboxylate
英語名: Methyl 2-amino-4-methyl-3-thiophene carboxylate
分子式: C7H9NO2S
分子量: 171.22

名称と別名

methyl 2-amino-4-methylthiophene-3-carboxylate4651-98-3DTXSID10374901RefChem:354050DTXCID90325931Methyl 2-amino-4-methyl-3-thiophene carboxylatemethyl 2-amino-4-methyl-3-thiophenecarboxylateMFCD010708433-Thiophenecarboxylic acid, 2-amino-4-methyl-, methyl esterMethyl2-amino-4-methylthiophene-3-carboxylateSCHEMBL10412402-amino-4-methylthiophene-3-carboxylic acid methyl ester

名称をさらに表示

PLLLBSPBFALBFB-UHFFFAOYSA-NEAA65198AKOS000220112FS-1653DA-05666SY056692CS-0146629ST50412104

データベース識別子

CAS: 4651-98-3
PubChem CID: 2759773
DTXSID: DTXSID10374901
EC Number: 674-891-5

物性

構造計算による物性

XLogP: 2
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: 2
重原子数: 11
形式電荷: 0
複雑度: 163

物理化学的性質

融点: 111 · 111-112°C
貯蔵温度: 2 · 2-8°C(protect from light)
InChI: InChI=1S/C7H9NO2S/c1-4-3-11-6(8)5(4)7(9)10-2/h3H,8H2,1-2H3
InChIKey: PLLLBSPBFALBFB-UHFFFAOYSA-N
SMILES: C1(N)SC=C(C)C=1C(OC)=O

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.