6-chloro-1-methyl-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 114665
• Molecular Formular: C12H10ClN5
• Molecular Mass: 259.6943
• Monoisotopic Mass: 259.06247303
• SMILES: c12c(c(nc(n1)Cl)Nc1ccccc1)cnn2C
• Canonical SMILES: Clc1nc(Nc2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C12H10ClN5/c1-18-11-9(7-14-18)10(16-12(13)17-11)15-8-5-3-2-4-6-8/h2-7H,1H3,(H,15,16,17)
• InChIKey: XJHUTKFLEZEGBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-methyl-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-1-methyl-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-Chloro-1-methyl-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD11518862
• PubChem SID: 162099885
• PubChem CID: 27369007

CALCULATED PROPERTIES

• Acid pKa: 15.102796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8068044
• LogD (pH = 7.4): 2.8068683
• Log P: 2.806869
• Molar Refractivity: 82.2043 cm^3
• Polarizability: 26.690279 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.09153

Product Information

• Purity: 95+%