5-amino-1-methylpiperidin-2-one

• ChemBase ID: 63521
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: N1(C(=O)CCC(C1)N)C
• Canonical SMILES: NC1CCC(=O)N(C1)C
• InChI: InChI=1S/C6H12N2O/c1-8-4-5(7)2-3-6(8)9/h5H,2-4,7H2,1H3
• InChIKey: ABXJTTPAABNOFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-methylpiperidin-2-one
• IUPAC Traditional name: 5-amino-1-methylpiperidin-2-one
• Synonyms: 5-Amino-1-methylpiperidin-2-one

Database IDs

• CAS Number: 90485-53-3
• MDL Number: MFCD09971184
• PubChem SID: 162029260
• PubChem CID: 51072176

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.0711
• LogD (pH = 7.4): -3.059794
• Log P: -1.09315
• Molar Refractivity: 34.7746 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): -0.813

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%