6-(aminomethyl)piperidin-2-one

• ChemBase ID: 276361
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: N1C(=O)CCCC1CN
• Canonical SMILES: NCC1CCCC(=O)N1
• InChI: InChI=1S/C6H12N2O/c7-4-5-2-1-3-6(9)8-5/h5H,1-4,7H2,(H,8,9)
• InChIKey: KHOKAABYNKJTSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)piperidin-2-one
• IUPAC Traditional name: 6-(aminomethyl)piperidin-2-one
• Synonyms: 6-(aminomethyl)piperidin-2-one

Database IDs

• MDL Number: MFCD09997834
• PubChem SID: 164332271
• PubChem CID: 14342629

CALCULATED PROPERTIES

• Acid pKa: 14.778568
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.8179998
• LogD (pH = 7.4): -2.6401026
• Log P: -0.87225735
• Molar Refractivity: 34.4789 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%