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

• ChemBase ID: 25058
• Molecular Formular: C7H4BrN3O2
• Molecular Mass: 242.02956
• Monoisotopic Mass: 240.94868838
• SMILES: c1(c(c2n(n1)cccn2)Br)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1Br)nccc2
• InChI: InChI=1S/C7H4BrN3O2/c8-4-5(7(12)13)10-11-3-1-2-9-6(4)11/h1-3H,(H,12,13)
• InChIKey: JEBAERKIRWXWQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 3-bromopyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 3-Bromopyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD02253981
• PubChem SID: 160988365
• PubChem CID: 17024812

CALCULATED PROPERTIES

• Acid pKa: 3.0301685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96992916
• LogD (pH = 7.4): -2.0057526
• Log P: 1.4651585
• Molar Refractivity: 58.2806 cm^3
• Polarizability: 17.890936 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.615

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%