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

• ChemBase ID: 42220
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(n(cc(c1)C=O)C)C(=O)OC
• Canonical SMILES: Cn1cc(cc1C(=O)OC)C=O
• InChI: InChI=1S/C8H9NO3/c1-9-4-6(5-10)3-7(9)8(11)12-2/h3-5H,1-2H3
• InChIKey: GXSZDESAIZEFGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 67858-47-3
• MDL Number: MFCD01571196
• PubChem SID: 162046983
• PubChem CID: 2798349

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9127864
• LogD (pH = 7.4): 0.9127864
• Log P: 0.9127864
• Molar Refractivity: 44.2003 cm^3
• Polarizability: 16.177534 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C; 96-98°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%