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

• ChemBase ID: 66788
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: [nH]1c(c(c(c1)C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)c[nH]c1C
• InChI: InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-10-7(8)3/h5,10H,4H2,1-3H3
• InChIKey: QWSFDUPEOPMXCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
• Synonyms: Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate; Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate 98%; 2,4-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 2199-51-1
• MDL Number: MFCD01365811
• PubChem SID: 162032524
• PubChem CID: 137481

CALCULATED PROPERTIES

• Acid pKa: 15.050519
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1263976
• LogD (pH = 7.4): 2.1263976
• Log P: 2.1263976
• Molar Refractivity: 47.7816 cm^3
• Polarizability: 17.837475 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-123°C
• Partition Coefficient: 1.675
• Hydrophobicity(logP): 2.652

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%