7-(chloromethyl)-5-oxo-4H,5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 283852
• Molecular Formular: C8H6ClN3O3
• Molecular Mass: 227.60454
• Monoisotopic Mass: 227.00976875
• SMILES: c12n(nc(c1)C(=O)O)c(cc(=O)[nH]2)CCl
• Canonical SMILES: ClCc1cc(=O)[nH]c2n1nc(c2)C(=O)O
• InChI: InChI=1S/C8H6ClN3O3/c9-3-4-1-7(13)10-6-2-5(8(14)15)11-12(4)6/h1-2H,3H2,(H,10,13)(H,14,15)
• InChIKey: WJXYANQIRGFTJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(chloromethyl)-5-oxo-4H,5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 7-(chloromethyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 7-(chloromethyl)-5-oxo-4H,5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD05861692
• PubChem SID: 180669383
• PubChem CID: 7018659

CALCULATED PROPERTIES

• Acid pKa: 3.1434717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7526568
• LogD (pH = 7.4): -2.877315
• Log P: 0.5775536
• Molar Refractivity: 64.7398 cm^3
• Polarizability: 19.220213 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.391

Product Information

• Purity: 95%