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

• ChemBase ID: 264185
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C(=O)(CCC1CNCCC1)O.Cl
• Canonical SMILES: OC(=O)CCC1CCCNC1.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c10-8(11)4-3-7-2-1-5-9-6-7;/h7,9H,1-6H2,(H,10,11);1H
• InChIKey: SKDLOWHMBJEXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03453312
• PubChem SID: 164320095
• PubChem CID: 12514714

CALCULATED PROPERTIES

• Acid pKa: 4.605478
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9227953
• LogD (pH = 7.4): -1.8808639
• Log P: -1.8813818
• Molar Refractivity: 42.1744 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

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): -1.704

Product Information

• Purity: 95%