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

• ChemBase ID: 14195
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(n2cccc2)cc(c(cc1)C(=O)O)O
• Canonical SMILES: OC(=O)c1ccc(cc1O)n1cccc1
• InChI: InChI=1S/C11H9NO3/c13-10-7-8(12-5-1-2-6-12)3-4-9(10)11(14)15/h1-7,13H,(H,14,15)
• InChIKey: QRYBHHIRDQQZFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00454306
• PubChem SID: 160977502
• PubChem CID: 648800

CALCULATED PROPERTIES

• Acid pKa: 3.4348004
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38477278
• LogD (pH = 7.4): -1.055974
• Log P: 2.4433
• Molar Refractivity: 65.0475 cm^3
• Polarizability: 21.242598 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.502

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%