1-(4-hydroxypiperidin-1-yl)-2-(methylamino)ethan-1-one hydrochloride

• ChemBase ID: 48773
• Molecular Formular: C8H17ClN2O2
• Molecular Mass: 208.68578
• Monoisotopic Mass: 208.09785547
• SMILES: N1(C(=O)CNC)CCC(CC1)O.Cl
• Canonical SMILES: CNCC(=O)N1CCC(CC1)O.Cl
• InChI: InChI=1S/C8H16N2O2.ClH/c1-9-6-8(12)10-4-2-7(11)3-5-10;/h7,9,11H,2-6H2,1H3;1H
• InChIKey: XFRWLSCMFFKHFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxypiperidin-1-yl)-2-(methylamino)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-hydroxypiperidin-1-yl)-2-(methylamino)ethanone hydrochloride
• Synonyms: 1-(4-hydroxypiperidin-1-yl)-2-(methylamino)ethan-1-one hydrochloride; 1-(4-Hydroxy-1-piperidinyl)-2-(methylamino)-1-ethanone hydrochloride

Database IDs

• MDL Number: MFCD12913018
• PubChem SID: 162053536
• PubChem CID: 45791923

CALCULATED PROPERTIES

• Acid pKa: 15.177587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.7323327
• LogD (pH = 7.4): -3.180871
• Log P: -1.7564261
• Molar Refractivity: 46.1179 cm^3
• Polarizability: 18.112263 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.007

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%