methyl 5-formyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 285877
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1([nH]c(cc1)C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc([nH]1)C=O
• InChI: InChI=1S/C7H7NO3/c1-11-7(10)6-3-2-5(4-9)8-6/h2-4,8H,1H3
• InChIKey: PRCYHYGREGWAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-formyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 5-formyl-1H-pyrrole-2-carboxylate
• Synonyms: methyl 5-formyl-1H-pyrrole-2-carboxylate; 5-FORMYLPYRROLE-2-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 1197-13-3
• MDL Number: MFCD09878545
• PubChem SID: 180671408
• PubChem CID: 316531

CALCULATED PROPERTIES

• Acid pKa: 9.108905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6090177
• LogD (pH = 7.4): 0.6017429
• Log P: 0.6091115
• Molar Refractivity: 39.1811 cm^3
• Polarizability: 14.430053 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.744

Product Information

• Purity: 95%; 98%