3-(piperidin-2-yl)propanoic acid hydrochloride

• ChemBase ID: 244087
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C(=O)(CCC1NCCCC1)O.Cl
• Canonical SMILES: OC(=O)CCC1CCCCN1.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c10-8(11)5-4-7-3-1-2-6-9-7;/h7,9H,1-6H2,(H,10,11);1H
• InChIKey: ZAPBKKVFWAVUHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-2-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(piperidin-2-yl)propanoic acid hydrochloride
• Synonyms: 3-(piperidin-2-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD09910371
• PubChem SID: 164299997
• PubChem CID: 42614381

CALCULATED PROPERTIES

• Acid pKa: 4.5716257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.790277
• LogD (pH = 7.4): -1.7512211
• Log P: -1.7514981
• Molar Refractivity: 42.0446 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.278

Product Information

• Purity: 95%