5-amino-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 32923
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: c1(c(n[nH]c1)N)C(=O)O
• Canonical SMILES: Nc1n[nH]cc1C(=O)O
• InChI: InChI=1S/C4H5N3O2/c5-3-2(4(8)9)1-6-7-3/h1H,(H,8,9)(H3,5,6,7)
• InChIKey: KMRVTZLKQPFHFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1H-pyrazole-4-carboxylic acid; 3-amino-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-amino-2H-pyrazole-4-carboxylic acid; 3-amino-1H-pyrazole-4-carboxylic acid
• Synonyms: 3-Amino-4-pyrazolecarboxylic acid; 3-Amino-1H-pyrazole-4-carboxylic acid; 3-Aminopyrazole-4-carboxylic acid; 5-amino-1H-pyrazole-4-carboxylic acid; 3-Amino-4-pyrazolecarboxylic acid; 5-Amino-2H-pyrazole-4-carboxylic acid; 3-Amino-1H-pyrazole-4-carboxylic acid; 3-氨基吡唑-4-甲酸; 3-氨基吡唑-4-羧酸

Database IDs

• CAS Number: 24447-68-5; 41680-34-6
• EC Number: 255-493-7
• MDL Number: MFCD00005239
• PubChem SID: 24891271; 160996230
• PubChem CID: 96774

CALCULATED PROPERTIES

• Acid pKa: 4.0964365
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2826262
• LogD (pH = 7.4): -2.8741927
• Log P: -0.031029915
• Molar Refractivity: 32.0155 cm^3
• Polarizability: 10.765707 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 °C (dec.)(lit.); 135(dec.)°C; ca 125°C dec.

Safety Information

• Storage Warning: Irritant/Keep Cold
• RTECS: UQ6390000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C4H5N3O2

DETAILS

Sigma Aldrich - A77407

Packaging
1, 5 g in glass bottle