3-amino-1-methylpiperidin-2-one

• ChemBase ID: 286416
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: C1(=O)N(CCCC1N)C
• Canonical SMILES: O=C1C(N)CCCN1C
• InChI: InChI=1S/C6H12N2O/c1-8-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3
• InChIKey: PSQIHNMCKXPRQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-methylpiperidin-2-one
• IUPAC Traditional name: 3-amino-1-methylpiperidin-2-one
• Synonyms: 3-amino-1-methylpiperidin-2-one

Database IDs

• MDL Number: MFCD12024761
• PubChem SID: 180671947
• PubChem CID: 14996536

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5682395
• LogD (pH = 7.4): -1.9553001
• Log P: -0.88931227
• Molar Refractivity: 34.9053 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.417

Product Information

• Purity: 95%