4-(2-oxopiperidin-1-yl)butanoic acid

• ChemBase ID: 143955
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C1CCN(C(=O)C1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1CCCCC1=O
• InChI: InChI=1S/C9H15NO3/c11-8-4-1-2-6-10(8)7-3-5-9(12)13/h1-7H2,(H,12,13)
• InChIKey: ZFABTULRPMUZDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxopiperidin-1-yl)butanoic acid
• IUPAC Traditional name: 4-(2-oxopiperidin-1-yl)butanoic acid
• Synonyms: 4-(2-oxopiperidin-1-yl)butanoic acid; 4-(2-Oxopiperidin-1-yl)butanoic acid

Database IDs

• CAS Number: 82360-26-7
• MDL Number: MFCD08059937
• PubChem SID: 162238172
• PubChem CID: 12842029

CALCULATED PROPERTIES

• Acid pKa: 4.5632052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.89093375
• LogD (pH = 7.4): -2.664902
• Log P: 0.09229268
• Molar Refractivity: 47.2946 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H15NO3

DETAILS

Sigma Aldrich - CBR00581

Other Notes
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