pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 12751
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c1cnc2n(c1)ncc2C(=O)O
• Canonical SMILES: OC(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C7H5N3O2/c11-7(12)5-4-9-10-3-1-2-8-6(5)10/h1-4H,(H,11,12)
• InChIKey: HNYVPKNVKSTVJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: Pyrazolo[1,5-a]pyrimidine-3-carboxylic acid; 3-Carboxypyrazolo[1,5-a]pyrimidine; Pyrazolo[1,5-a]pyrimidine-3-carboxylic acid; 吡唑并[1,5-a]嘧啶-3-羧酸

Database IDs

• CAS Number: 25940-35-6
• MDL Number: MFCD01975194
• PubChem SID: 160976058
• PubChem CID: 1910189

CALCULATED PROPERTIES

• Acid pKa: 3.467985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7133902
• LogD (pH = 7.4): -3.0745888
• Log P: 0.31055552
• Molar Refractivity: 51.0298 cm^3
• Polarizability: 14.822533 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C; 275-280 °C; ca 180°C dec.
• Hydrophobicity(logP): 0.894

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H5N3O2

DETAILS

Sigma Aldrich - 739812

包装
1 g in glass bottle