2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 61068
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: c12n(nc(c1C(=O)O)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(C(=O)O)c(n2)C
• InChI: InChI=1S/C10H11N3O2/c1-5-4-6(2)13-9(11-5)8(10(14)15)7(3)12-13/h4H,1-3H3,(H,14,15)
• InChIKey: XEUGZQWIQWRVSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 2,5,7-Trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• CAS Number: 1158269-53-4
• MDL Number: MFCD12197249
• PubChem SID: 162026809
• PubChem CID: 43839795

CALCULATED PROPERTIES

• Acid pKa: 3.2893887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.456398
• LogD (pH = 7.4): -2.663128
• Log P: 0.62413704
• Molar Refractivity: 65.3625 cm^3
• Polarizability: 20.070744 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 1.367

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%