methyl 5-phenyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 273209
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: [nH]1c(ccc1c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc([nH]1)c1ccccc1
• InChI: InChI=1S/C12H11NO2/c1-15-12(14)11-8-7-10(13-11)9-5-3-2-4-6-9/h2-8,13H,1H3
• InChIKey: GLGJCZQHYJZQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-phenyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 5-phenyl-1H-pyrrole-2-carboxylate
• Synonyms: methyl 5-phenyl-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD11501016
• PubChem SID: 164329119
• PubChem CID: 11217902

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.543798
• Log P: 2.5438344
• Molar Refractivity: 57.7333 cm^3
• Polarizability: 23.422857 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.418415
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.543834

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.223

Product Information

• Purity: 95%