methyl 3,4-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 292458
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: COC(=O)c1c(C)c(C)c[nH]1
• Canonical SMILES: COC(=O)c1[nH]cc(c1C)C
• InChI: InChI=1S/C8H11NO2/c1-5-4-9-7(6(5)2)8(10)11-3/h4,9H,1-3H3
• InChIKey: DNTZFFSVKAZNPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
• Synonyms: Methyl 3,4-dimethyl-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 50634-33-8
• PubChem SID: 180677989
• PubChem CID: 592724

CALCULATED PROPERTIES

• Acid pKa: 14.812857
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0034509
• LogD (pH = 7.4): 2.0034509
• Log P: 2.0034509
• Molar Refractivity: 42.802 cm^3
• Polarizability: 16.000803 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%