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

• ChemBase ID: 270573
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: n1(c2cc(c(C(=O)O)cc2)C)cccc1
• Canonical SMILES: OC(=O)c1ccc(cc1C)n1cccc1
• InChI: InChI=1S/C12H11NO2/c1-9-8-10(13-6-2-3-7-13)4-5-11(9)12(14)15/h2-8H,1H3,(H,14,15)
• InChIKey: RAECIJDHJSGACW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 2-methyl-4-(pyrrol-1-yl)benzoic acid
• Synonyms: 2-methyl-4-(1H-pyrrol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD16117821
• PubChem SID: 164326483
• PubChem CID: 50987632

CALCULATED PROPERTIES

• Acid pKa: 4.5828743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5789064
• LogD (pH = 7.4): -0.21719834
• Log P: 2.5449
• Molar Refractivity: 68.1078 cm^3
• Polarizability: 22.39812 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 3.408

Product Information

• Purity: 95%