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

HCID 81472

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Basic information

CAS: 1260243-04-6
Standard SMILES: CCOC(=O)c1cn[nH]c1N
InChIKey: YPXGHKWOJXQLQU-UHFFFAOYSA-N
Molecular formula: C6H9N3O2
Average molar mass: 155.15 g/mol
Monoisotopic mass: 155.06947653

Overview

structure in first source

Names & identifiers

Preferred name: ethyl 3-amino-1H-pyrazole-4-carboxylate
IUPAC: ethyl 5-amino-1H-pyrazole-4-carboxylate
English name: Ethyl 5-aMino-1H-pyrazole-4-carboxylate
Molecular formula: C6H9N3O2
Molecular weight: 155.15456

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 81 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 151

Physicochemical properties

storage temp.: 2 · 2-8°C(protect from light)
FDA UNII: 9 GY5HA1GAA · 9GY5HA1GAA

Safety & regulation

GHS classification

GHS Classification · 4 items

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.