3-methyl-4-(1H-pyrrol-1-yl)benzoic acid

• ChemBase ID: 17923
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1(n2cccc2)c(cc(cc1)C(=O)O)C
• Canonical SMILES: Cc1cc(ccc1n1cccc1)C(=O)O
• InChI: InChI=1S/C12H11NO2/c1-9-8-10(12(14)15)4-5-11(9)13-6-2-3-7-13/h2-8H,1H3,(H,14,15)
• InChIKey: LJRWOXORJJQUAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 3-methyl-4-(pyrrol-1-yl)benzoic acid
• Synonyms: 3-Methyl-4-pyrrol-1-yl-benzoic acid; 3-methyl-4-(1H-pyrrol-1-yl)benzoic acid; 3-Methyl-4-(1H-pyrrol-1-yl)benzoic acid

Database IDs

• CAS Number: 593272-74-3
• MDL Number: MFCD03923236
• PubChem SID: 160981230
• PubChem CID: 880158

CALCULATED PROPERTIES

• Acid pKa: 4.7034597
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.245664
• LogD (pH = 7.4): 0.46788788
• Log P: 3.1057687
• Molar Refractivity: 68.1078 cm^3
• Polarizability: 22.396616 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H11NO2

DETAILS

Sigma Aldrich - CBR00439

Other Notes
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Legal Information
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