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

• ChemBase ID: 250643
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1(C(=O)CCCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1CCCCN1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H13NO3/c14-11-3-1-2-8-13(11)10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,15,16)
• InChIKey: WNHDBSPODXLMRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175153-03-4
• MDL Number: MFCD04037157
• PubChem SID: 164306553
• PubChem CID: 7016217

CALCULATED PROPERTIES

• Acid pKa: 4.145319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.033610538
• LogD (pH = 7.4): -1.6657295
• Log P: 1.4041768
• Molar Refractivity: 58.7894 cm^3
• Polarizability: 22.351116 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 2.564

Product Information

• Purity: 95%