3-[(2,5-dimethyl-1H-pyrrol-1-yl)methyl]benzoic acid

• ChemBase ID: 31415
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: n1(c(ccc1C)C)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)Cn1c(C)ccc1C
• InChI: InChI=1S/C14H15NO2/c1-10-6-7-11(2)15(10)9-12-4-3-5-13(8-12)14(16)17/h3-8H,9H2,1-2H3,(H,16,17)
• InChIKey: UANBDJDZJQTPIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,5-dimethyl-1H-pyrrol-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(2,5-dimethylpyrrol-1-yl)methyl]benzoic acid
• Synonyms: 3-(2,5-Dimethyl-pyrrol-1-ylmethyl)-benzoic acid

Database IDs

• MDL Number: MFCD07790757
• PubChem SID: 160994722
• PubChem CID: 6498140

CALCULATED PROPERTIES

• Acid pKa: 4.0380216
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.584971
• LogD (pH = 7.4): -0.07887244
• Log P: 3.0579846
• Molar Refractivity: 67.8817 cm^3
• Polarizability: 25.237099 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false