2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid

• ChemBase ID: 38054
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: n12c(nc(cc1C(=O)O)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C(=O)O)C
• InChI: InChI=1S/C9H9N3O2/c1-5-3-7(9(13)14)12-8(10-5)4-6(2)11-12/h3-4H,1-2H3,(H,13,14)
• InChIKey: ZMKMCMDEDYQECW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• IUPAC Traditional name: 2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• Synonyms: 2,5-Dimethylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid

Database IDs

• CAS Number: 1011355-87-5
• MDL Number: MFCD09471033
• PubChem SID: 161001361
• PubChem CID: 25220809

CALCULATED PROPERTIES

• Acid pKa: 3.4188972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6026798
• LogD (pH = 7.4): -2.9117692
• Log P: 0.29533255
• Molar Refractivity: 60.0903 cm^3
• Polarizability: 18.31598 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.277

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%