4,6-dimethyl-7H-pyrazolo[3,4-b]pyridin-3-amine

• ChemBase ID: 114916
• Molecular Formular: C8H10N4
• Molecular Mass: 162.1918
• Monoisotopic Mass: 162.09054634
• SMILES: c12c(c(cc([nH]2)C)C)c(nn1)N
• Canonical SMILES: Cc1cc(C)c2c([nH]1)nnc2N
• InChI: InChI=1S/C8H10N4/c1-4-3-5(2)10-8-6(4)7(9)11-12-8/h3H,1-2H3,(H3,9,10,11,12)
• InChIKey: KHMQXWUXUJTGET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-7H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC Traditional name: 4,6-dimethyl-7H-pyrazolo[3,4-b]pyridin-3-amine
• Synonyms: 4,6-Dimethyl-7H-pyrazolo[3,4-b]pyridin-3-amine

Database IDs

• CAS Number: 41601-44-9
• MDL Number: MFCD05724680
• PubChem SID: 162101089
• PubChem CID: 279219

CALCULATED PROPERTIES

• Log P: 0.7205418
• Molar Refractivity: 50.0083 cm^3
• Polarizability: 17.740255 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 8.625196
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7202562
• LogD (pH = 7.4): 0.69858164

PROPERTIES

Physical Property

• Partition Coefficient: 1.383

Product Information

• Purity: 95+%