2-amino-1-(4-hydroxypiperidin-1-yl)-3-methylbutan-1-one hydrochloride

• ChemBase ID: 48830
• Molecular Formular: C10H21ClN2O2
• Molecular Mass: 236.73894
• Monoisotopic Mass: 236.1291556
• SMILES: C(=O)(N1CCC(CC1)O)C(N)C(C)C.Cl
• Canonical SMILES: NC(C(=O)N1CCC(CC1)O)C(C)C.Cl
• InChI: InChI=1S/C10H20N2O2.ClH/c1-7(2)9(11)10(14)12-5-3-8(13)4-6-12;/h7-9,13H,3-6,11H2,1-2H3;1H
• InChIKey: JRJCHHCPKSIIGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-hydroxypiperidin-1-yl)-3-methylbutan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(4-hydroxypiperidin-1-yl)-3-methylbutan-1-one hydrochloride
• Synonyms: 2-Amino-1-(4-hydroxy-1-piperidinyl)-3-methyl-1-butanone hydrochloride

Database IDs

• MDL Number: MFCD13562079
• PubChem SID: 162053593
• PubChem CID: 53409003

CALCULATED PROPERTIES

• Acid pKa: 15.177587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4520693
• LogD (pH = 7.4): -1.8674254
• Log P: -0.73274696
• Molar Refractivity: 54.8328 cm^3
• Polarizability: 21.78275 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false