ethyl 1,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 238471
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1(n(c(cc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(n1C)C
• InChI: InChI=1S/C9H13NO2/c1-4-12-9(11)8-6-5-7(2)10(8)3/h5-6H,4H2,1-3H3
• InChIKey: DOXGCQCHUPPQBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 1,5-dimethylpyrrole-2-carboxylate
• Synonyms: ethyl 1,5-dimethyl-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD11557239
• PubChem SID: 164294381
• PubChem CID: 12511641

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7566533
• LogD (pH = 7.4): 1.7566533
• Log P: 1.7566533
• Molar Refractivity: 47.5146 cm^3
• Polarizability: 17.833246 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.313

Product Information

• Purity: 95%