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

• ChemBase ID: 17325
• Molecular Formular: C7H4ClN3O2
• Molecular Mass: 197.57856
• Monoisotopic Mass: 196.99920406
• SMILES: c12n(nc(c1Cl)C(=O)O)cccn2
• Canonical SMILES: OC(=O)c1nn2c(c1Cl)nccc2
• InChI: InChI=1S/C7H4ClN3O2/c8-4-5(7(12)13)10-11-3-1-2-9-6(4)11/h1-3H,(H,12,13)
• InChIKey: RIWROFKWJCRDJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 842973-65-3
• MDL Number: MFCD02253980
• PubChem SID: 160980632
• PubChem CID: 3160253

CALCULATED PROPERTIES

• Acid pKa: 2.998496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1635562
• LogD (pH = 7.4): -2.1743274
• Log P: 1.3004506
• Molar Refractivity: 55.4626 cm^3
• Polarizability: 16.848558 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.515

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%