3-(2,5-dimethyl-1H-pyrrol-1-yl)-4-hydroxybenzoic acid

• ChemBase ID: 16574
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(n2c(ccc2C)C)cc(ccc1O)C(=O)O
• Canonical SMILES: Oc1ccc(cc1n1c(C)ccc1C)C(=O)O
• InChI: InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)11-7-10(13(16)17)5-6-12(11)15/h3-7,15H,1-2H3,(H,16,17)
• InChIKey: VGMWQYFVGDAXSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethyl-1H-pyrrol-1-yl)-4-hydroxybenzoic acid
• IUPAC Traditional name: 3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid
• Synonyms: 3-(2,5-dimethyl-1H-pyrrol-1-yl)-4-hydroxybenzoic acid; 3-(2,5-Dimethyl-pyrrol-1-yl)-4-hydroxy-benzoic acid

Database IDs

• CAS Number: 340315-24-4
• MDL Number: MFCD02195110
• PubChem SID: 160979881
• PubChem CID: 776830

CALCULATED PROPERTIES

• Acid pKa: 4.2748256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4397498
• LogD (pH = 7.4): -0.2943024
• Log P: 2.6879046
• Molar Refractivity: 75.3469 cm^3
• Polarizability: 24.766953 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false