3-methyl-2-(1H-pyrrol-1-yl)benzoic acid

• ChemBase ID: 256312
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1(c(n2cccc2)c(ccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1n1cccc1)C
• InChI: InChI=1S/C12H11NO2/c1-9-5-4-6-10(12(14)15)11(9)13-7-2-3-8-13/h2-8H,1H3,(H,14,15)
• InChIKey: HUEZYBRDOHNVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 3-methyl-2-(pyrrol-1-yl)benzoic acid
• Synonyms: 3-methyl-2-(1H-pyrrol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD09734685
• PubChem SID: 164312222
• PubChem CID: 16787917

CALCULATED PROPERTIES

• Acid pKa: 3.666977
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.71166414
• LogD (pH = 7.4): -0.86038446
• Log P: 2.5449
• Molar Refractivity: 68.1078 cm^3
• Polarizability: 22.402237 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 3.504

Product Information

• Purity: 95%