methyl 2-hydroxy-4-(1H-pyrrol-1-yl)benzoate

• ChemBase ID: 42448
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(c(cc(n2cccc2)cc1)O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1O)n1cccc1
• InChI: InChI=1S/C12H11NO3/c1-16-12(15)10-5-4-9(8-11(10)14)13-6-2-3-7-13/h2-8,14H,1H3
• InChIKey: FOBLNLGBEWRJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-4-(1H-pyrrol-1-yl)benzoate
• IUPAC Traditional name: methyl 2-hydroxy-4-(pyrrol-1-yl)benzoate
• Synonyms: Methyl 2-hydroxy-4-(1H-pyrrol-1-yl)-benzenecarboxylate; methyl 2-hydroxy-4-(1H-pyrrol-1-yl)benzenecarboxylate

Database IDs

• MDL Number: MFCD02083001
• PubChem SID: 162047211
• PubChem CID: 2764423

CALCULATED PROPERTIES

• Acid pKa: 9.784273
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0749774
• LogD (pH = 7.4): 3.0732157
• Log P: 3.075
• Molar Refractivity: 69.8166 cm^3
• Polarizability: 23.334133 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 135 °C; 132-135°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%