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

• ChemBase ID: 268026
• Molecular Formular: C11H23ClN2O2
• Molecular Mass: 250.76552
• Monoisotopic Mass: 250.14480567
• SMILES: C(=O)(N1CCC(CC1)O)C(CC(C)C)N.Cl
• Canonical SMILES: NC(C(=O)N1CCC(CC1)O)CC(C)C.Cl
• InChI: InChI=1S/C11H22N2O2.ClH/c1-8(2)7-10(12)11(15)13-5-3-9(14)4-6-13;/h8-10,14H,3-7,12H2,1-2H3;1H
• InChIKey: FXRMQCKJKJBFFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547707
• PubChem SID: 164323936
• PubChem CID: 47003200

CALCULATED PROPERTIES

• Acid pKa: 15.177587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0414577
• LogD (pH = 7.4): -1.4262896
• Log P: -0.36613205
• Molar Refractivity: 59.5108 cm^3
• Polarizability: 23.620394 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.582

Product Information

• Purity: 95%