1-[5-(aminomethyl)pyridin-2-yl]piperidin-4-ol

• ChemBase ID: 48574
• Molecular Formular: C11H17N3O
• Molecular Mass: 207.27218
• Monoisotopic Mass: 207.13716218
• SMILES: N1(c2ncc(cc2)CN)CCC(CC1)O
• Canonical SMILES: NCc1ccc(nc1)N1CCC(CC1)O
• InChI: InChI=1S/C11H17N3O/c12-7-9-1-2-11(13-8-9)14-5-3-10(15)4-6-14/h1-2,8,10,15H,3-7,12H2
• InChIKey: XMIIEPGWBREWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(aminomethyl)pyridin-2-yl]piperidin-4-ol
• IUPAC Traditional name: 1-[5-(aminomethyl)pyridin-2-yl]piperidin-4-ol
• Synonyms: 1-[5-(Aminomethyl)-2-pyridinyl]-4-piperidinol

Database IDs

• MDL Number: MFCD09728442
• PubChem SID: 162053337
• PubChem CID: 16781742

CALCULATED PROPERTIES

• Acid pKa: 15.177716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0974977
• LogD (pH = 7.4): -1.9623169
• Log P: -0.09809719
• Molar Refractivity: 60.8409 cm^3
• Polarizability: 23.029423 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false