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

• ChemBase ID: 43128
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1([nH]cc(c1)C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(c[nH]1)C=O
• InChI: InChI=1S/C7H7NO3/c1-11-7(10)6-2-5(4-9)3-8-6/h2-4,8H,1H3
• InChIKey: MIBDQVZPRVDXQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40611-79-8
• MDL Number: MFCD02179575
• PubChem SID: 162047891
• PubChem CID: 640310

CALCULATED PROPERTIES

• Acid pKa: 9.668009
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.68908197
• LogD (pH = 7.4): 0.6868608
• Log P: 0.68911034
• Molar Refractivity: 39.3036 cm^3
• Polarizability: 14.4299135 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 125 °C; 124 - 126°C; 124-125°C
• Hydrophobicity(logP): 0.744

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%