4-(aminomethyl)-1-methylpiperidin-2-one

• ChemBase ID: 63257
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: C1(=O)CC(CN)CCN1C
• Canonical SMILES: NCC1CCN(C(=O)C1)C
• InChI: InChI=1S/C7H14N2O/c1-9-3-2-6(5-8)4-7(9)10/h6H,2-5,8H2,1H3
• InChIKey: MKWVHTNYTUGQGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1-methylpiperidin-2-one
• IUPAC Traditional name: 4-(aminomethyl)-1-methylpiperidin-2-one
• Synonyms: 4-(Aminomethyl)-1-methyl-piperidin-2-one

Database IDs

• CAS Number: 1234616-57-9
• MDL Number: MFCD17015880
• PubChem SID: 162028996
• PubChem CID: 52911277

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.1086473
• LogD (pH = 7.4): -3.5577428
• Log P: -1.0899521
• Molar Refractivity: 39.8134 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%