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

• ChemBase ID: 16591
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1(n2cccc2)cc(ccc1C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1n1cccc1)C(=O)O
• InChI: InChI=1S/C12H11NO2/c1-9-4-5-10(12(14)15)8-11(9)13-6-2-3-7-13/h2-8H,1H3,(H,14,15)
• InChIKey: OFNPBYYSTKWMRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 593272-75-4
• MDL Number: MFCD03923237
• PubChem SID: 160979898
• PubChem CID: 881957

CALCULATED PROPERTIES

• Molar Refractivity: 68.1078 cm^3
• Polarizability: 22.39632 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.174042
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7624865
• LogD (pH = 7.4): 0.054819148
• Log P: 3.1057687

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.508

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%