2-amino-1-(4-hydroxypiperidin-1-yl)ethan-1-one

• ChemBase ID: 262029
• Molecular Formular: C7H14N2O2
• Molecular Mass: 158.19826
• Monoisotopic Mass: 158.1055277
• SMILES: N1(C(=O)CN)CCC(CC1)O
• Canonical SMILES: NCC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C7H14N2O2/c8-5-7(11)9-3-1-6(10)2-4-9/h6,10H,1-5,8H2
• InChIKey: PSBVJIVZXPIGCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-amino-1-(4-hydroxypiperidin-1-yl)ethanone
• Synonyms: 2-amino-1-(4-hydroxypiperidin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD09947106
• PubChem SID: 164317939
• PubChem CID: 24707568

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.177587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.6769342
• LogD (pH = 7.4): -2.992851
• Log P: -2.1890063
• Molar Refractivity: 41.3433 cm^3
• Polarizability: 16.280312 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.348

Product Information

• Purity: 95%