ethyl 5-amino-1-methyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 8676
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: c1c(c(n(n1)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1N)C
• InChI: InChI=1S/C7H11N3O2/c1-3-12-7(11)5-4-9-10(2)6(5)8/h4H,3,8H2,1-2H3
• InChIKey: MEUSJJFWVKBUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-methyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-methylpyrazole-4-carboxylate
• Synonyms: Ethyl 5-amino-1-methylpyrazole-4-carboxylate; 5-Amino-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester; 5-Amino-4-(ethoxycarbonyl)-1-methyl-1H-pyrazole; Ethyl 5-amino-1-methyl-1H-pyrazole-4-carboxylate; Ethyl 5-amino-1-methyl-1H-pyrazole-4-carboxylate; 5-氨基-1-甲基-1H-吡唑-4-甲酸乙酯; 5-氨基-1-甲基吡唑-4-甲酸乙酯

Database IDs

• CAS Number: 31037-02-2
• MDL Number: MFCD00051652
• Beilstein Number: 131200
• PubChem SID: 160971983
• PubChem CID: 271299

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6714927
• LogD (pH = 7.4): 0.6717525
• Log P: 0.67175585
• Molar Refractivity: 55.689 cm^3
• Polarizability: 16.371775 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C; 95-97°C; 96-100 °C; 96-100°C; 97-102°C
• Hydrophobicity(logP): 0.31

Safety Information

• Storage Warning: IRRITANT; Irritant/Hygroscopic/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H11N3O2

DETAILS

Sigma Aldrich - 687197

Packaging
5 g in glass bottle