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

• ChemBase ID: 40104
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(cc([nH]c1)C(=O)OC)C(=O)C
• Canonical SMILES: COC(=O)c1[nH]cc(c1)C(=O)C
• InChI: InChI=1S/C8H9NO3/c1-5(10)6-3-7(9-4-6)8(11)12-2/h3-4,9H,1-2H3
• InChIKey: PHZUPQKYQRXDBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40611-82-3
• MDL Number: MFCD02571735
• PubChem SID: 162044867
• PubChem CID: 2768204

CALCULATED PROPERTIES

• Acid pKa: 9.530182
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5342165
• LogD (pH = 7.4): 0.531169
• Log P: 0.53425556
• Molar Refractivity: 43.1224 cm^3
• Polarizability: 16.253712 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%