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

• ChemBase ID: 92907
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: n1(c2ccccc2C(=O)O)c(ccc1C)C
• Canonical SMILES: OC(=O)c1ccccc1n1c(C)ccc1C
• InChI: InChI=1S/C13H13NO2/c1-9-7-8-10(2)14(9)12-6-4-3-5-11(12)13(15)16/h3-8H,1-2H3,(H,15,16)
• InChIKey: ZLYUUANOICYAAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 2-(2,5-dimethylpyrrol-1-yl)benzoic acid
• Synonyms: 2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid; 2-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid 97%

Database IDs

• CAS Number: 92028-57-4
• MDL Number: MFCD01125264
• PubChem SID: 162079605
• PubChem CID: 292956

CALCULATED PROPERTIES

• Acid pKa: 3.656763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1509002
• LogD (pH = 7.4): -0.3309086
• Log P: 2.99147
• Molar Refractivity: 73.366 cm^3
• Polarizability: 24.166418 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124.5-125°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%