4-[(2-oxopiperidin-1-yl)methyl]benzoic acid

• ChemBase ID: 256862
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N1(C(=O)CCCC1)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1CCCCN1Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H15NO3/c15-12-3-1-2-8-14(12)9-10-4-6-11(7-5-10)13(16)17/h4-7H,1-3,8-9H2,(H,16,17)
• InChIKey: HPJMPDRAOPTWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-oxopiperidin-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(2-oxopiperidin-1-yl)methyl]benzoic acid
• Synonyms: 4-[(2-oxopiperidin-1-yl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD11099501
• PubChem SID: 164312772
• PubChem CID: 23144382

CALCULATED PROPERTIES

• Acid pKa: 4.0652046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.02369572
• LogD (pH = 7.4): -1.6497973
• Log P: 1.4706914
• Molar Refractivity: 63.6244 cm^3
• Polarizability: 24.194214 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.343

Product Information

• Purity: 95%