2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-methoxybenzoic acid

• ChemBase ID: 30183
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: n1(c2c(C(=O)O)cc(cc2)OC)c(ccc1C)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)O)n1c(C)ccc1C
• InChI: InChI=1S/C14H15NO3/c1-9-4-5-10(2)15(9)13-7-6-11(18-3)8-12(13)14(16)17/h4-8H,1-3H3,(H,16,17)
• InChIKey: VYLODQQNEVVFJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-methoxybenzoic acid
• IUPAC Traditional name: 2-(2,5-dimethylpyrrol-1-yl)-5-methoxybenzoic acid
• Synonyms: 2-(2,5-Dimethyl-pyrrol-1-yl)-5-methoxy-benzoic acid

Database IDs

• MDL Number: MFCD02614442
• PubChem SID: 160993490
• PubChem CID: 21209345

CALCULATED PROPERTIES

• Acid pKa: 3.370919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26627725
• LogD (pH = 7.4): -1.6660751
• Log P: 1.854
• Molar Refractivity: 79.8292 cm^3
• Polarizability: 26.678366 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false