3-(piperidin-4-yl)propanoic acid hydrochloride

• ChemBase ID: 55688
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C1CNCCC1CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCC1CCNCC1.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c10-8(11)2-1-7-3-5-9-6-4-7;/h7,9H,1-6H2,(H,10,11);1H
• InChIKey: XJKGRWLZAWTSOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(piperidin-4-yl)propanoic acid hydrochloride
• Synonyms: 3-Piperidin-4-ylpropanoic acid hydrochloride; 3-(piperidin-4-yl)propanoic acid hydrochloride

Database IDs

• CAS Number: 1822-32-8
• MDL Number: MFCD06202371
• PubChem SID: 162060451
• PubChem CID: 21198547

CALCULATED PROPERTIES

• Acid pKa: 4.6067
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0008023
• LogD (pH = 7.4): -1.958876
• Log P: -1.9594871
• Molar Refractivity: 42.2514 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: 248 - 250°C
• Hydrophobicity(logP): -1.704

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%