3-{1-tert-butyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl}propanoic acid

• ChemBase ID: 115466
• Molecular Formular: C12H16N4O3
• Molecular Mass: 264.28044
• Monoisotopic Mass: 264.12224039
• SMILES: c12c(c(=O)n(cn2)CCC(=O)O)cnn1C(C)(C)C
• Canonical SMILES: OC(=O)CCn1cnc2c(c1=O)cnn2C(C)(C)C
• InChI: InChI=1S/C12H16N4O3/c1-12(2,3)16-10-8(6-14-16)11(19)15(7-13-10)5-4-9(17)18/h6-7H,4-5H2,1-3H3,(H,17,18)
• InChIKey: RADJRQSZXBYAED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-tert-butyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl}propanoic acid
• IUPAC Traditional name: 3-{1-tert-butyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl}propanoic acid
• Synonyms: 3-(1-tert-butyl-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)propanoic acid

Database IDs

• MDL Number: MFCD11986554
• PubChem SID: 162100723
• PubChem CID: 33677406

CALCULATED PROPERTIES

• Acid pKa: 3.2412512
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0040977
• LogD (pH = 7.4): -3.2034063
• Log P: 0.23452462
• Molar Refractivity: 80.5424 cm^3
• Polarizability: 25.244377 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.08847

Product Information

• Purity: 95+%