3-(piperidin-1-yl)propanoic acid hydrochloride

• ChemBase ID: 261931
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C(=O)(CCN1CCCCC1)O.Cl
• Canonical SMILES: OC(=O)CCN1CCCCC1.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c10-8(11)4-7-9-5-2-1-3-6-9;/h1-7H2,(H,10,11);1H
• InChIKey: ZBTNZXCCWPOONU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(piperidin-1-yl)propanoic acid hydrochloride
• Synonyms: 3-(piperidin-1-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD00573772
• PubChem SID: 164317841
• PubChem CID: 13131921

CALCULATED PROPERTIES

• Acid pKa: 3.9245443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9836992
• LogD (pH = 7.4): -1.9754639
• Log P: -1.9749836
• Molar Refractivity: 42.9141 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -1.025

Product Information

• Purity: 95%