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

• ChemBase ID: 37999
• Molecular Formular: C9H8BrN3O2
• Molecular Mass: 270.08272
• Monoisotopic Mass: 268.97998851
• SMILES: c12n(nc(c1Br)C(=O)O)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(Br)c(n2)C(=O)O
• InChI: InChI=1S/C9H8BrN3O2/c1-4-3-5(2)13-8(11-4)6(10)7(12-13)9(14)15/h3H,1-2H3,(H,14,15)
• InChIKey: HIELEKYFBAMFQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 3-bromo-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 3-Bromo-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• CAS Number: 294194-46-0
• MDL Number: MFCD00455064
• PubChem SID: 161001306
• PubChem CID: 19577067

CALCULATED PROPERTIES

• Acid pKa: 3.029994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.639227
• LogD (pH = 7.4): -1.6748526
• Log P: 1.79609
• Molar Refractivity: 68.0218 cm^3
• Polarizability: 21.33059 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.613

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%