ethyl 3-amino-1H-pyrazole-4-carboxylate

HCID 81472CAS 1260243-04-6

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)c1cn[nH]c1N
InChIKey: YPXGHKWOJXQLQU-UHFFFAOYSA-N
分子式: C6H9N3O2
平均分子量: 155.15 g/mol
単同位体質量: 155.06947653

概要

structure in first source

名称と識別子

優先名称: ethyl 3-amino-1H-pyrazole-4-carboxylate
IUPAC: ethyl 5-amino-1H-pyrazole-4-carboxylate
英語名: Ethyl 5-aMino-1H-pyrazole-4-carboxylate
分子式: C6H9N3O2
分子量: 155.15456

名称と別名

6994-25-8Ethyl 3-amino-1H-pyrazole-4-carboxylateethyl APCRefChem:594795230-262-3ethyl 5-amino-1H-pyrazole-4-carboxylateEthyl 3-amino-4-pyrazolecarboxylate19750-02-81260243-04-63-Amino-4-carbethoxypyrazole103259-35-45-Amino-1H-pyrazole-4-carboxylic acid ethyl ester

名称をさらに表示

ethyl 5-aminopyrazole-4-carboxylateEthyl 3-aminopyrazole-4-carboxylate3-amino-1H-pyrazole-4-carboxylic acid ethyl ester3-Amino-4-ethoxycarbonylpyrazoleAllopurinol EP Impurity D3-Amino-4-carbethoxypyrazolEthyl 5-aminopyrazol-4-carboxylateAllopurinol Impurity D

データベース識別子

CAS: 1260243-04-6、6994-25-8
PubChem CID: 81472
DTXSID: DTXSID10990206
ChEMBL: CHEMBL507899
UNII: 9GY5HA1GAA
EC Number: 230-262-3
Nikkaji: J25.228J、J25.229H

物性

構造計算による物性

XLogP: 0.6
極性表面積: 81 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 11
形式電荷: 0
複雑度: 151

物理化学的性質

貯蔵温度: 2 · 2-8°C(protect from light)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (12.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.