3-(piperidin-3-yl)propanoic acid

• ChemBase ID: 24745
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C(=O)(CCC1CNCCC1)O
• Canonical SMILES: OC(=O)CCC1CCCNC1
• InChI: InChI=1S/C8H15NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h7,9H,1-6H2,(H,10,11)
• InChIKey: FCDZOPQSMGHRMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1822-31-7
• MDL Number: MFCD02684442
• PubChem SID: 160988052
• PubChem CID: 5152304

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

• Hydrophobicity(logP): -1.704

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%