{1-[5-(aminomethyl)pyridin-2-yl]piperidin-4-yl}methanol

• ChemBase ID: 259466
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: N1(c2ncc(cc2)CN)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cn1)CN
• InChI: InChI=1S/C12H19N3O/c13-7-11-1-2-12(14-8-11)15-5-3-10(9-16)4-6-15/h1-2,8,10,16H,3-7,9,13H2
• InChIKey: GUABVDOVRIITCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[5-(aminomethyl)pyridin-2-yl]piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[5-(aminomethyl)pyridin-2-yl]piperidin-4-yl}methanol
• Synonyms: {1-[5-(aminomethyl)pyridin-2-yl]piperidin-4-yl}methanol

Database IDs

• MDL Number: MFCD11132970
• PubChem SID: 164315376
• PubChem CID: 43133087

CALCULATED PROPERTIES

• Acid pKa: 15.46715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.637041
• LogD (pH = 7.4): -1.5017775
• Log P: 0.36250356
• Molar Refractivity: 65.6589 cm^3
• Polarizability: 24.871008 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.036

Product Information

• Purity: 95%