4-{5-bromo-1H-pyrazolo[3,4-b]pyridin-1-yl}-1-methylpiperidine

• ChemBase ID: 264303
• Molecular Formular: C12H15BrN4
• Molecular Mass: 295.1783
• Monoisotopic Mass: 294.0480085
• SMILES: n1(c2c(cn1)cc(cn2)Br)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1ncc(c2)Br
• InChI: InChI=1S/C12H15BrN4/c1-16-4-2-11(3-5-16)17-12-9(7-15-17)6-10(13)8-14-12/h6-8,11H,2-5H2,1H3
• InChIKey: YIEXKHZJWQYUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-bromo-1H-pyrazolo[3,4-b]pyridin-1-yl}-1-methylpiperidine
• IUPAC Traditional name: 4-{5-bromopyrazolo[3,4-b]pyridin-1-yl}-1-methylpiperidine
• Synonyms: 4-{5-bromo-1H-pyrazolo[3,4-b]pyridin-1-yl}-1-methylpiperidine

Database IDs

• MDL Number: MFCD09946632
• PubChem SID: 164320213
• PubChem CID: 24707120

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8296329
• LogD (pH = 7.4): -0.23074935
• Log P: 1.3653321
• Molar Refractivity: 82.1587 cm^3
• Polarizability: 27.598045 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 1.451

Product Information

• Purity: 95%