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

• ChemBase ID: 77718
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: [nH]1cc(C)c(c1C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1[nH]cc(c1C)C
• InChI: InChI=1S/C9H13NO2/c1-4-12-9(11)8-7(3)6(2)5-10-8/h5,10H,4H2,1-3H3
• InChIKey: XUIPYRXOVPTMHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
• Synonyms: 3,4-Dimethyl-2-(ethoxycarbonyl)-1H-pyrrole; Ethyl 3,4-dimethyl-1H-pyrrole-2-carboxylate; 3,4-DIMETHYL-1H-PYRROLE-2-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 938-75-0
• MDL Number: MFCD00030365
• PubChem SID: 162042588
• PubChem CID: 4615304

CALCULATED PROPERTIES

• Acid pKa: 14.806864
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3602588
• LogD (pH = 7.4): 2.3602588
• Log P: 2.3602588
• Molar Refractivity: 47.5506 cm^3
• Polarizability: 17.836872 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 98%