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

• ChemBase ID: 37981
• Molecular Formular: C7H3BrClN3O2
• Molecular Mass: 276.47462
• Monoisotopic Mass: 274.90971603
• SMILES: c12n(nc(c1Cl)C(=O)O)cc(cn2)Br
• Canonical SMILES: Brc1cnc2n(c1)nc(c2Cl)C(=O)O
• InChI: InChI=1S/C7H3BrClN3O2/c8-3-1-10-6-4(9)5(7(13)14)11-12(6)2-3/h1-2H,(H,13,14)
• InChIKey: SJPCXFJYCLTDKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 6-bromo-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 6-Bromo-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• CAS Number: 499190-16-8
• MDL Number: MFCD00297265
• PubChem SID: 161001288
• PubChem CID: 3517850

CALCULATED PROPERTIES

• Acid pKa: 2.998327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39495367
• LogD (pH = 7.4): -1.4055943
• Log P: 2.0692031
• Molar Refractivity: 63.0854 cm^3
• Polarizability: 19.943836 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false