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

• ChemBase ID: 58633
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: [nH]1c(c(c(c1)C)C(=O)OC)C
• Canonical SMILES: COC(=O)c1c(C)c[nH]c1C
• InChI: InChI=1S/C8H11NO2/c1-5-4-9-6(2)7(5)8(10)11-3/h4,9H,1-3H3
• InChIKey: WTRAMBVKRHNQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52459-90-2
• MDL Number: MFCD01553045
• PubChem SID: 162063396
• PubChem CID: 142936

CALCULATED PROPERTIES

• Acid pKa: 15.058055
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7695897
• LogD (pH = 7.4): 1.7695895
• Log P: 1.7695897
• Molar Refractivity: 43.033 cm^3
• Polarizability: 16.001396 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.123

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%