ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 251254
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1(c([nH]c(c1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc([nH]c1C)C
• InChI: InChI=1S/C9H13NO2/c1-4-12-9(11)8-5-6(2)10-7(8)3/h5,10H,4H2,1-3H3
• InChIKey: NOCOMGOGAJYTPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate
• Synonyms: ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate

Database IDs

• CAS Number: 2199-52-2
• MDL Number: MFCD00022376
• PubChem SID: 164307164
• PubChem CID: 137482

CALCULATED PROPERTIES

• Acid pKa: 14.0468855
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8125376
• LogD (pH = 7.4): 1.8125374
• Log P: 1.8125376
• Molar Refractivity: 47.8901 cm^3
• Polarizability: 17.836586 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.652

Product Information

• Purity: 95%