4-{3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-1-yl}aniline

• ChemBase ID: 257431
• Molecular Formular: C15H16N4
• Molecular Mass: 252.31434
• Monoisotopic Mass: 252.13749653
• SMILES: n1(c2c(c(n1)C)c(cc(n2)C)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)n1nc(c2c1nc(C)cc2C)C
• InChI: InChI=1S/C15H16N4/c1-9-8-10(2)17-15-14(9)11(3)18-19(15)13-6-4-12(16)5-7-13/h4-8H,16H2,1-3H3
• InChIKey: OOJZMFDZRYRLFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-1-yl}aniline
• IUPAC Traditional name: 4-{3,4,6-trimethylpyrazolo[3,4-b]pyridin-1-yl}aniline
• Synonyms: 4-(3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-1-yl)aniline

Database IDs

• MDL Number: MFCD11505430
• PubChem SID: 164313341
• PubChem CID: 39870067

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0803714
• LogD (pH = 7.4): 2.1736374
• Log P: 2.1749675
• Molar Refractivity: 77.4677 cm^3
• Polarizability: 29.809711 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 3.192

Product Information

• Purity: 95%