4-oxo-4-(piperidin-1-yl)butanoic acid

• ChemBase ID: 21836
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: N1(C(=O)CCC(=O)O)CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)CCC(=O)O
• InChI: InChI=1S/C9H15NO3/c11-8(4-5-9(12)13)10-6-2-1-3-7-10/h1-7H2,(H,12,13)
• InChIKey: SMBUFGWVLVTFDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-(piperidin-1-yl)butanoic acid
• IUPAC Traditional name: 4-oxo-4-(piperidin-1-yl)butanoic acid
• Synonyms: 4-Oxo-4-(1-piperidinyl)butanoic acid

Database IDs

• CAS Number: 4672-17-7
• MDL Number: MFCD00517730
• PubChem SID: 160985143
• PubChem CID: 792860

CALCULATED PROPERTIES

• Acid pKa: 4.557146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.89634985
• LogD (pH = 7.4): -2.6699212
• Log P: 0.09229268
• Molar Refractivity: 47.2946 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false