1-methyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-amine

• ChemBase ID: 44417
• Molecular Formular: C12H11N5
• Molecular Mass: 225.24924
• Monoisotopic Mass: 225.10144538
• SMILES: c12c(c(nn1C)N)ccc(n2)c1ncccc1
• Canonical SMILES: Cn1nc(c2c1nc(cc2)c1ccccn1)N
• InChI: InChI=1S/C12H11N5/c1-17-12-8(11(13)16-17)5-6-10(15-12)9-4-2-3-7-14-9/h2-7H,1H3,(H2,13,16)
• InChIKey: NALFPMUYRFNBIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC Traditional name: 1-methyl-6-(pyridin-2-yl)pyrazolo[3,4-b]pyridin-3-amine
• Synonyms: 1-Methyl-6-(2-pyridinyl)-1H-pyrazolo-[3,4-b]pyridin-3-amine; 1-methyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-b]pyridin-3-amine

Database IDs

• MDL Number: MFCD11553063
• PubChem SID: 162049180
• PubChem CID: 36995498

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5345333
• LogD (pH = 7.4): 1.536533
• Log P: 1.5365585
• Molar Refractivity: 76.334 cm^3
• Polarizability: 26.057997 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179 °C; 177-179°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%