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

• ChemBase ID: 31858
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: c1(c(N2CCCC2)cccc1C(=O)O)C
• Canonical SMILES: OC(=O)c1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C12H15NO2/c1-9-10(12(14)15)5-4-6-11(9)13-7-2-3-8-13/h4-6H,2-3,7-8H2,1H3,(H,14,15)
• InChIKey: PCZCTLHGYGEROO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(pyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 2-methyl-3-(pyrrolidin-1-yl)benzoic acid
• Synonyms: 2-Methyl-3-pyrrolidin-1-yl-benzoic acid

Database IDs

• MDL Number: MFCD06740088
• PubChem SID: 160995165
• PubChem CID: 7148432

CALCULATED PROPERTIES

• Acid pKa: 3.2141395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3228129
• LogD (pH = 7.4): -0.012983939
• Log P: 1.419987
• Molar Refractivity: 60.325 cm^3
• Polarizability: 22.194166 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