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

• ChemBase ID: 310067
• Molecular Formular: C6H6ClN5
• Molecular Mass: 183.59834
• Monoisotopic Mass: 183.0311729
• SMILES: c12c(c(nc(n1)Cl)N)cnn2C
• Canonical SMILES: Clc1nc(N)c2c(n1)n(C)nc2
• InChI: InChI=1S/C6H6ClN5/c1-12-5-3(2-9-12)4(8)10-6(7)11-5/h2H,1H3,(H2,8,10,11)
• InChIKey: IXLBKCICUWBZOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5413-96-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.53800845
• LogD (pH = 7.4): 0.5380173
• Log P: 0.5380174
• Molar Refractivity: 58.4185 cm^3
• Polarizability: 17.156912 Å^3
• Polar Surface Area: 69.62 Å^2