2-amino-1-(4-hydroxypiperidin-1-yl)-2-methylpropan-1-one hydrochloride

• ChemBase ID: 48859
• Molecular Formular: C9H19ClN2O2
• Molecular Mass: 222.71236
• Monoisotopic Mass: 222.11350554
• SMILES: C(=O)(N1CCC(CC1)O)C(N)(C)C.Cl
• Canonical SMILES: OC1CCN(CC1)C(=O)C(N)(C)C.Cl
• InChI: InChI=1S/C9H18N2O2.ClH/c1-9(2,10)8(13)11-5-3-7(12)4-6-11;/h7,12H,3-6,10H2,1-2H3;1H
• InChIKey: VBWFNRUBADAVMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-hydroxypiperidin-1-yl)-2-methylpropan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(4-hydroxypiperidin-1-yl)-2-methylpropan-1-one hydrochloride
• Synonyms: 2-amino-1-(4-hydroxypiperidin-1-yl)-2-methylpropan-1-one hydrochloride; 2-Amino-1-(4-hydroxy-1-piperidinyl)-2-methyl-1-propanone hydrochloride

Database IDs

• MDL Number: MFCD13562108
• PubChem SID: 162053622
• PubChem CID: 53409002

CALCULATED PROPERTIES

• Acid pKa: 15.177586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9680247
• LogD (pH = 7.4): -2.4405744
• Log P: -1.1874763
• Molar Refractivity: 50.5505 cm^3
• Polarizability: 19.94658 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): -1.73

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%