3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid

• ChemBase ID: 14446
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: n1(c2c(c(ccc2)C(=O)O)C)c(c(cc1C)C=O)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1cccc(c1C)C(=O)O)C
• InChI: InChI=1S/C15H15NO3/c1-9-7-12(8-17)11(3)16(9)14-6-4-5-13(10(14)2)15(18)19/h4-8H,1-3H3,(H,18,19)
• InChIKey: LQCHZVZBSQAVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid
• IUPAC Traditional name: 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid
• Synonyms: 3-(3-Formyl-2,5-dimethyl-pyrrol-1-yl)-2-methyl-benzoic acid

Database IDs

• MDL Number: MFCD02629493
• PubChem SID: 160977753
• PubChem CID: 801500

CALCULATED PROPERTIES

• Acid pKa: 3.8648314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60817623
• LogD (pH = 7.4): -1.0516893
• Log P: 2.2494
• Molar Refractivity: 84.9912 cm^3
• Polarizability: 27.820734 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false