1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-amine

• ChemBase ID: 253515
• Molecular Formular: C8H10N4
• Molecular Mass: 162.1918
• Monoisotopic Mass: 162.09054634
• SMILES: c12c(c(nn1C)C)cc(cn2)N
• Canonical SMILES: Cc1nn(c2c1cc(N)cn2)C
• InChI: InChI=1S/C8H10N4/c1-5-7-3-6(9)4-10-8(7)12(2)11-5/h3-4H,9H2,1-2H3
• InChIKey: CGHVUVLKTJNDHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-amine
• IUPAC Traditional name: 1,3-dimethylpyrazolo[3,4-b]pyridin-5-amine
• Synonyms: 1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-amine

Database IDs

• MDL Number: MFCD09040556
• PubChem SID: 164309425
• PubChem CID: 16227867

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12792175
• LogD (pH = 7.4): -0.12778416
• Log P: -0.1277824
• Molar Refractivity: 58.3767 cm^3
• Polarizability: 17.736685 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 0.849

Product Information

• Purity: 95%