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

• ChemBase ID: 276062
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: c1(c(N2CCCC2)ccc(c1)C)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)N1CCCC1
• InChI: InChI=1S/C12H15NO2/c1-9-4-5-11(10(8-9)12(14)15)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
• InChIKey: RZFSNMBESKENTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(pyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 5-methyl-2-(pyrrolidin-1-yl)benzoic acid
• Synonyms: 5-methyl-2-(pyrrolidin-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD16783219
• PubChem SID: 164331972
• PubChem CID: 54593994

CALCULATED PROPERTIES

• Acid pKa: 4.7687125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6441567
• LogD (pH = 7.4): -0.10303584
• Log P: 2.6580915
• Molar Refractivity: 60.325 cm^3
• Polarizability: 22.19356 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.858

Product Information

• Purity: 95%