3-amino-1-(piperidin-1-yl)propan-1-one

• ChemBase ID: 50914
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: C(=O)(N1CCCCC1)CCN
• Canonical SMILES: NCCC(=O)N1CCCCC1
• InChI: InChI=1S/C8H16N2O/c9-5-4-8(11)10-6-2-1-3-7-10/h1-7,9H2
• InChIKey: WXNXYKNQQCRFSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-amino-1-(piperidin-1-yl)propan-1-one
• Synonyms: 3-amino-1-(piperidin-1-yl)propan-1-one; 3-Amino-1-piperidin-1-yl-propan-1-one

Database IDs

• CAS Number: 161862-09-5
• MDL Number: MFCD06212596
• PubChem SID: 162055677
• PubChem CID: 6486621

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3537388
• LogD (pH = 7.4): -2.1310015
• Log P: -0.41968718
• Molar Refractivity: 44.4604 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.041

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%