2-(pyrrolidine-1-carbonyl)benzoic acid

• ChemBase ID: 21779
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C(=O)(c1c(C(=O)O)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)N1CCCC1
• InChI: InChI=1S/C12H13NO3/c14-11(13-7-3-4-8-13)9-5-1-2-6-10(9)12(15)16/h1-2,5-6H,3-4,7-8H2,(H,15,16)
• InChIKey: QCEUWPGTKKABMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidine-1-carbonyl)benzoic acid
• IUPAC Traditional name: 2-(pyrrolidine-1-carbonyl)benzoic acid
• Synonyms: 2-(1-Pyrrolidinylcarbonyl)benzoic acid; 2-(pyrrolidin-1-ylcarbonyl)benzoic acid

Database IDs

• CAS Number: 20320-43-8
• MDL Number: MFCD01961578
• PubChem SID: 160985086
• PubChem CID: 300501

CALCULATED PROPERTIES

• Acid pKa: 3.656608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50614655
• LogD (pH = 7.4): -1.9878364
• Log P: 1.3346186
• Molar Refractivity: 59.727 cm^3
• Polarizability: 22.155502 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.249

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%