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

• ChemBase ID: 14443
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: n1(c2cc(ccc2)C(=O)O)c(c(cc1C)C=O)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C14H13NO3/c1-9-6-12(8-16)10(2)15(9)13-5-3-4-11(7-13)14(17)18/h3-8H,1-2H3,(H,17,18)
• InChIKey: NSUJXPAWDKAXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 409353-42-0
• MDL Number: MFCD02629376
• PubChem SID: 160977750
• PubChem CID: 801678

CALCULATED PROPERTIES

• Acid pKa: 3.9698222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24245365
• LogD (pH = 7.4): -1.4546597
• Log P: 1.7822
• Molar Refractivity: 79.95 cm^3
• Polarizability: 26.056837 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false