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

• ChemBase ID: 262398
• Molecular Formular: C8H17Cl2NO2
• Molecular Mass: 230.13208
• Monoisotopic Mass: 229.06363415
• SMILES: C(=O)(CCC1CCNCC1)O.Cl.Cl
• Canonical SMILES: OC(=O)CCC1CCNCC1.Cl.Cl
• InChI: InChI=1S/C8H15NO2.2ClH/c10-8(11)2-1-7-3-5-9-6-4-7;;/h7,9H,1-6H2,(H,10,11);2*1H
• InChIKey: CVMIFFCRTDTGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-yl)propanoic acid dihydrochloride
• IUPAC Traditional name: 3-(piperidin-4-yl)propanoic acid dihydrochloride
• Synonyms: 3-(piperidin-4-yl)propanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD12913152
• PubChem SID: 164318308
• PubChem CID: 45792060

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

• Hydrophobicity(logP): -1.704

Product Information

• Purity: 95%