3-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid

• ChemBase ID: 30833
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1(C(=O)CCC1)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: O=C1CCCN1Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H13NO3/c14-11-5-2-6-13(11)8-9-3-1-4-10(7-9)12(15)16/h1,3-4,7H,2,5-6,8H2,(H,15,16)
• InChIKey: FBSKZMIDVIXNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
• Synonyms: 3-(2-Oxo-pyrrolidin-1-ylmethyl)-benzoic acid; 3-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid

Database IDs

• CAS Number: 867329-99-5
• MDL Number: MFCD07339540
• PubChem SID: 160994140
• PubChem CID: 7130763

CALCULATED PROPERTIES

• Acid pKa: 4.0302944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4542995
• LogD (pH = 7.4): -2.115316
• Log P: 1.0261228
• Molar Refractivity: 59.0234 cm^3
• Polarizability: 22.360083 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.784

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%