3-amino-1-(4-hydroxypiperidin-1-yl)propan-1-one hydrochloride

• ChemBase ID: 48801
• Molecular Formular: C8H17ClN2O2
• Molecular Mass: 208.68578
• Monoisotopic Mass: 208.09785547
• SMILES: N1(C(=O)CCN)CCC(CC1)O.Cl
• Canonical SMILES: NCCC(=O)N1CCC(CC1)O.Cl
• InChI: InChI=1S/C8H16N2O2.ClH/c9-4-1-8(12)10-5-2-7(11)3-6-10;/h7,11H,1-6,9H2;1H
• InChIKey: PLIHQUGMYMPWMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-hydroxypiperidin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 3-amino-1-(4-hydroxypiperidin-1-yl)propan-1-one hydrochloride
• Synonyms: 3-amino-1-(4-hydroxypiperidin-1-yl)propan-1-one hydrochloride; 3-Amino-1-(4-hydroxy-1-piperidinyl)-1-propanone hydrochloride

Database IDs

• MDL Number: MFCD13562051
• PubChem SID: 162053564
• PubChem CID: 56831838

CALCULATED PROPERTIES

• Acid pKa: 15.177589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.8860455
• LogD (pH = 7.4): -3.663308
• Log P: -1.9519937
• Molar Refractivity: 46.0427 cm^3
• Polarizability: 18.112263 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.128

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%