4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-amine

• ChemBase ID: 13950
• Molecular Formular: C8H10N4
• Molecular Mass: 162.1918
• Monoisotopic Mass: 162.09054634
• SMILES: c12c(c(n[nH]1)N)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)[nH]nc2N
• 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-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC Traditional name: 4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• Synonyms: 4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-amine; 4,6-Dimethyl-1H-pyrazolo[3,4-b]pyridin-3-ylamine

Database IDs

• CAS Number: 41601-44-9
• MDL Number: MFCD00124667; MFCD05724680
• PubChem SID: 160977257
• PubChem CID: 279219

CALCULATED PROPERTIES

• Acid pKa: 14.571438
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.85428274
• LogD (pH = 7.4): 0.85639346
• Log P: 0.85642046
• Molar Refractivity: 48.5154 cm^3
• Polarizability: 17.736166 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 - 274 °C
• Partition Coefficient: 0.209
• Hydrophobicity(logP): 1.583

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95%; 95+%