2-(pyrrolidin-1-yl)benzoic acid

• ChemBase ID: 274764
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c1(c(N2CCCC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C11H13NO2/c13-11(14)9-5-1-2-6-10(9)12-7-3-4-8-12/h1-2,5-6H,3-4,7-8H2,(H,13,14)
• InChIKey: SSALRORMOVCZTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)benzoic acid
• Synonyms: 2-pyrrolidin-1-ylbenzoic acid; 2-(pyrrolidin-1-yl)benzoic acid

Database IDs

• CAS Number: 78648-27-8
• MDL Number: MFCD09035985
• PubChem SID: 164330674
• PubChem CID: 12707331

CALCULATED PROPERTIES

• Acid pKa: 4.6462045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1450999
• LogD (pH = 7.4): -0.61844724
• Log P: 2.14467
• Molar Refractivity: 55.2838 cm^3
• Polarizability: 20.43169 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.359

Product Information

• Purity: 95%