3-bromo-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 50831
• Molecular Formular: C7H4BrN3O3
• Molecular Mass: 258.02896
• Monoisotopic Mass: 256.943603
• SMILES: n12c([nH]cc(c1=O)C(=O)O)c(cn2)Br
• Canonical SMILES: OC(=O)c1c[nH]c2n(c1=O)ncc2Br
• InChI: InChI=1S/C7H4BrN3O3/c8-4-2-10-11-5(4)9-1-3(6(11)12)7(13)14/h1-2,9H,(H,13,14)
• InChIKey: YMFHQHNLCNGXMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 3-bromo-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 3-Bromo-7-oxo-4,7-dihydropyrazolo[1,5-a]-pyrimidine-6-carboxylic acid

Database IDs

• CAS Number: 29274-23-5
• MDL Number: MFCD14581681
• PubChem SID: 162055594
• PubChem CID: 45588468

CALCULATED PROPERTIES

• Acid pKa: 2.3049934
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5684922
• LogD (pH = 7.4): -3.0563922
• Log P: 0.46156225
• Molar Refractivity: 50.524 cm^3
• Polarizability: 18.52701 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%