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

• ChemBase ID: 114666
• Molecular Formular: C13H11Cl2N5
• Molecular Mass: 308.16594
• Monoisotopic Mass: 307.03915074
• SMILES: c12c(c(nc(n1)Cl)Nc1cc(c(cc1)C)Cl)cnn2C
• Canonical SMILES: Clc1nc(Nc2ccc(c(c2)Cl)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C13H11Cl2N5/c1-7-3-4-8(5-10(7)14)17-11-9-6-16-20(2)12(9)19-13(15)18-11/h3-6H,1-2H3,(H,17,18,19)
• InChIKey: XZIGWEPZGBEBCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(3-chloro-4-methylphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-(3-chloro-4-methylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-Chloro-N-(3-chloro-4-methylphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD11518863
• PubChem SID: 162100649
• PubChem CID: 27369010

CALCULATED PROPERTIES

• Acid pKa: 15.066803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9242706
• LogD (pH = 7.4): 3.9243343
• Log P: 3.9243352
• Molar Refractivity: 92.0503 cm^3
• Polarizability: 30.348728 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.01653

Product Information

• Purity: 95+%