methyl 2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate

• ChemBase ID: 39918
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: n1(c2c(C(=O)OC)cccc2)c(ccc1C)C
• Canonical SMILES: COC(=O)c1ccccc1n1c(C)ccc1C
• InChI: InChI=1S/C14H15NO2/c1-10-8-9-11(2)15(10)13-7-5-4-6-12(13)14(16)17-3/h4-9H,1-3H3
• InChIKey: XWUUKZWECVYABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate
• IUPAC Traditional name: methyl 2-(2,5-dimethylpyrrol-1-yl)benzoate
• Synonyms: Methyl 2-(2,5-dimethyl-1H-pyrrol-1-yl)-benzenecarboxylate; methyl 2-(2,5-dimethyl-1H-pyrrol-1-yl)benzenecarboxylate; Methyl 2-(2,5-dimethyl-1H-pyrrol-1-yl)benzenecarboxylate 95%

Database IDs

• CAS Number: 83935-44-8
• MDL Number: MFCD01125269
• PubChem SID: 161003225
• PubChem CID: 2763365

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7384
• LogD (pH = 7.4): 2.7384
• Log P: 2.7384
• Molar Refractivity: 78.1351 cm^3
• Polarizability: 26.269499 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86 °C @ 0.1 mBar; 86°C/0.1mm; 86/0.1mBar°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%