4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid

• ChemBase ID: 42622
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: n1(c(cc(c1C)C=O)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C14H13NO3/c1-9-7-12(8-16)10(2)15(9)13-5-3-11(4-6-13)14(17)18/h3-8H,1-2H3,(H,17,18)
• InChIKey: GPYVXQQXXCPCGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid
• Synonyms: 4-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)-benzenecarboxylic acid; 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzenecarboxylic acid

Database IDs

• CAS Number: 52034-38-5
• MDL Number: MFCD00022463
• PubChem SID: 162047385
• PubChem CID: 315895

CALCULATED PROPERTIES

• Acid pKa: 4.6828985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9041006
• LogD (pH = 7.4): -0.8909323
• Log P: 1.7822
• Molar Refractivity: 79.95 cm^3
• Polarizability: 26.057087 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261 °C; 259-261°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%