3-(2,5-dihydro-1H-pyrrol-1-yl)benzoic acid

• ChemBase ID: 277817
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: N1(c2cc(C(=O)O)ccc2)CC=CC1
• Canonical SMILES: OC(=O)c1cccc(c1)N1CC=CC1
• InChI: InChI=1S/C11H11NO2/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-12/h1-5,8H,6-7H2,(H,13,14)
• InChIKey: MGUZZPNZESYTHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dihydro-1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 3-(2,5-dihydropyrrol-1-yl)benzoic acid
• Synonyms: 3-(2,5-dihydro-1H-pyrrol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD19982432
• PubChem SID: 164333727
• PubChem CID: 53621907

CALCULATED PROPERTIES

• Acid pKa: 4.7538147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2772012
• LogD (pH = 7.4): -0.49940658
• Log P: 2.0945632
• Molar Refractivity: 56.0924 cm^3
• Polarizability: 20.186441 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 2.075

Product Information

• Purity: 95%