3-(aminomethyl)piperidin-2-one hydrochloride

• ChemBase ID: 265657
• Molecular Formular: C6H13ClN2O
• Molecular Mass: 164.63322
• Monoisotopic Mass: 164.07164073
• SMILES: C1(=O)C(CN)CCCN1.Cl
• Canonical SMILES: NCC1CCCNC1=O.Cl
• InChI: InChI=1S/C6H12N2O.ClH/c7-4-5-2-1-3-8-6(5)9;/h5H,1-4,7H2,(H,8,9);1H
• InChIKey: ZJAXEKDEMGDBAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)piperidin-2-one hydrochloride
• IUPAC Traditional name: 3-(aminomethyl)piperidin-2-one hydrochloride
• Synonyms: 3-(aminomethyl)piperidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD18380597
• PubChem SID: 164321567
• PubChem CID: 50988718

CALCULATED PROPERTIES

• Acid pKa: 14.872363
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.9155023
• LogD (pH = 7.4): -2.6990736
• Log P: -0.9797073
• Molar Refractivity: 34.8656 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.839

Product Information

• Purity: 95%