2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 15213
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c12c(c(nn1cccn2)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)nn2c1nccc2
• InChI: InChI=1S/C8H7N3O2/c1-5-6(8(12)13)7-9-3-2-4-11(7)10-5/h2-4H,1H3,(H,12,13)
• InChIKey: IRJAFYDJCLVTRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 2-Methyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid; 2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• CAS Number: 96319-38-9
• MDL Number: MFCD06011084
• PubChem SID: 160978520
• PubChem CID: 3159636

CALCULATED PROPERTIES

• Acid pKa: 3.2785861
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7883661
• LogD (pH = 7.4): -2.994283
• Log P: 0.4419257
• Molar Refractivity: 55.6213 cm^3
• Polarizability: 16.568163 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.369

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%