4-(2,5-dimethyl-1H-pyrrol-1-yl)-2-hydroxybenzoic acid

• ChemBase ID: 12724
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1cc(n(c1C)c1ccc(c(c1)O)C(=O)O)C
• Canonical SMILES: OC(=O)c1ccc(cc1O)n1c(C)ccc1C
• InChI: InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)10-5-6-11(13(16)17)12(15)7-10/h3-7,15H,1-2H3,(H,16,17)
• InChIKey: WAYCNXGAKFXIKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethyl-1H-pyrrol-1-yl)-2-hydroxybenzoic acid
• IUPAC Traditional name: 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid
• Synonyms: 4-(2,5-Dimethyl-pyrrol-1-yl)-2-hydroxy-benzoic acid; 4-(2,5-dimethyl-1H-pyrrol-1-yl)-2-hydroxybenzoic acid

Database IDs

• CAS Number: 5987-00-8
• MDL Number: MFCD01874283
• PubChem SID: 160976031
• PubChem CID: 668744

CALCULATED PROPERTIES

• Acid pKa: 3.4304347
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40954772
• LogD (pH = 7.4): -1.0284617
• Log P: 2.4723
• Molar Refractivity: 75.3469 cm^3
• Polarizability: 24.766447 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false