ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 68431
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: [nH]1c(c(c(c1C=O)C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C=O
• InChI: InChI=1S/C10H13NO3/c1-4-14-10(13)9-6(2)8(5-12)11-7(9)3/h5,11H,4H2,1-3H3
• InChIKey: GDISALBEIGGPER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
• Synonyms: Ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate; 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester; 3,5-Dimethyl-4-(ethoxycarbonyl)-1H-pyrrole-2-carboxaldehyde; Ethyl 2,4-dimethyl-5-formyl-1H-pyrrole-3-carboxylate 97%

Database IDs

• CAS Number: 473255-51-5; 2199-59-9
• MDL Number: MFCD00030352
• PubChem SID: 162034162
• PubChem CID: 137485

CALCULATED PROPERTIES

• Acid pKa: 11.488849
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7589006
• LogD (pH = 7.4): 1.75887
• Log P: 1.758901
• Molar Refractivity: 54.2431 cm^3
• Polarizability: 19.764702 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C; 165-170°C
• Hydrophobicity(logP): 2.271

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%