4-methyl-3-(pyrrolidin-1-yl)benzoic acid

• ChemBase ID: 31859
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: c1(N2CCCC2)cc(C(=O)O)ccc1C
• Canonical SMILES: Cc1ccc(cc1N1CCCC1)C(=O)O
• InChI: InChI=1S/C12H15NO2/c1-9-4-5-10(12(14)15)8-11(9)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
• InChIKey: WFIMETDAYDXAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(pyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 4-methyl-3-(pyrrolidin-1-yl)benzoic acid
• Synonyms: 4-Methyl-3-pyrrolidin-1-yl-benzoic acid

Database IDs

• MDL Number: MFCD06740067
• PubChem SID: 160995166
• PubChem CID: 14076438

CALCULATED PROPERTIES

• Acid pKa: 3.4254534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.62236
• LogD (pH = 7.4): 0.24735454
• Log P: 1.7200913
• Molar Refractivity: 60.325 cm^3
• Polarizability: 22.193172 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false