{1-[(5-bromopyridin-3-yl)methyl]piperidin-4-yl}methanol

• ChemBase ID: 796544
• Molecular Formular: C12H17BrN2O
• Molecular Mass: 285.18018
• Monoisotopic Mass: 284.05242517
• SMILES: C(O)C1CCN(CC1)Cc1cncc(c1)Br
• Canonical SMILES: OCC1CCN(CC1)Cc1cncc(c1)Br
• InChI: InChI=1S/C12H17BrN2O/c13-12-5-11(6-14-7-12)8-15-3-1-10(9-16)2-4-15/h5-7,10,16H,1-4,8-9H2
• InChIKey: GTILNJFPSRPOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(5-bromopyridin-3-yl)methyl]piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[(5-bromopyridin-3-yl)methyl]piperidin-4-yl}methanol
• Synonyms: (1-((5-BroMopyridin-3-yl)Methyl)piperidin-4-yl)Methanol

Database IDs

• CAS Number: 1296225-06-3

CALCULATED PROPERTIES

• Acid pKa: 15.467189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23818146
• LogD (pH = 7.4): 1.1066309
• Log P: 1.2443831
• Molar Refractivity: 68.6089 cm^3
• Polarizability: 26.5011 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%