1-(4-aminopiperidin-1-yl)ethan-1-one

• ChemBase ID: 28449
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: N1(C(=O)C)CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C7H14N2O/c1-6(10)9-4-2-7(8)3-5-9/h7H,2-5,8H2,1H3
• InChIKey: NLHBHVGPMMXWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-aminopiperidin-1-yl)ethanone
• Synonyms: 1-acetylpiperidin-4-amine; 1-acetyl-4-piperidinamine; 1-(4-Aminopiperidino)-1-ethanone; 1-(4-Aminopiperidin-1-yl)ethan-1-one; 1-Acetylpiperidin-4-amine; 1-Acetyl-4-aminopiperidine

Database IDs

• CAS Number: 160357-94-8
• MDL Number: MFCD03412449
• PubChem SID: 160991756
• PubChem CID: 4962477

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.389585
• LogD (pH = 7.4): -3.8206515
• Log P: -1.3717583
• Molar Refractivity: 39.6411 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 19 - 21°C; Oil
• Hydrophobicity(logP): -2.006

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%