2-{3-bromo-1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl}acetic acid

• ChemBase ID: 268825
• Molecular Formular: C8H7BrN4O3
• Molecular Mass: 287.07018
• Monoisotopic Mass: 285.9701521
• SMILES: c12c(ncn(c2=O)CC(=O)O)n(nc1Br)C
• Canonical SMILES: Cn1nc(c2c1ncn(c2=O)CC(=O)O)Br
• InChI: InChI=1S/C8H7BrN4O3/c1-12-7-5(6(9)11-12)8(16)13(3-10-7)2-4(14)15/h3H,2H2,1H3,(H,14,15)
• InChIKey: PEFMXYOCMKWEST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-bromo-1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl}acetic acid
• IUPAC Traditional name: {3-bromo-1-methyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl}acetic acid
• Synonyms: 2-{3-bromo-1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl}acetic acid

Database IDs

• MDL Number: MFCD16817439
• PubChem SID: 164324735
• PubChem CID: 50989010

CALCULATED PROPERTIES

• Acid pKa: 2.1674705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.201294
• LogD (pH = 7.4): -3.6031237
• Log P: -0.082173124
• Molar Refractivity: 70.5024 cm^3
• Polarizability: 21.137423 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.216

Product Information

• Purity: 95%