methyl 4-acetyl-1-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 41584
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(n(cc(c1)C(=O)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(cn1C)C(=O)C
• InChI: InChI=1S/C9H11NO3/c1-6(11)7-4-8(9(12)13-3)10(2)5-7/h4-5H,1-3H3
• InChIKey: YHKGXMRDJTWJIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-acetyl-1-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 4-acetyl-1-methylpyrrole-2-carboxylate
• Synonyms: Methyl 4-acetyl-1-methyl-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 85795-19-3
• MDL Number: MFCD00141903
• PubChem SID: 162046347
• PubChem CID: 2764011

CALCULATED PROPERTIES

• Acid pKa: 15.703104
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7579316
• LogD (pH = 7.4): 0.7579316
• Log P: 0.7579316
• Molar Refractivity: 48.0191 cm^3
• Polarizability: 18.004337 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93 °C; 91-93°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%