2,4-diethyl 1-amino-3-ethyl-1H-pyrrole-2,4-dicarboxylate

• ChemBase ID: 814600
• Molecular Formular: C12H18N2O4
• Molecular Mass: 254.28232
• Monoisotopic Mass: 254.12665707
• SMILES: n1(c(c(c(c1)C(=O)OCC)CC)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cn(c(c1CC)C(=O)OCC)N
• InChI: InChI=1S/C12H18N2O4/c1-4-8-9(11(15)17-5-2)7-14(13)10(8)12(16)18-6-3/h7H,4-6,13H2,1-3H3
• InChIKey: OOXOSCCNYOFROE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diethyl 1-amino-3-ethyl-1H-pyrrole-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-diethyl 1-amino-3-ethylpyrrole-2,4-dicarboxylate
• Synonyms: diethyl 1-amino-3-ethyl-1H-pyrrole-2,4-dicarboxylate

Database IDs

• CAS Number: 869066-98-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3360503
• LogD (pH = 7.4): 2.3360915
• Log P: 2.336092
• Molar Refractivity: 69.7791 cm^3
• Polarizability: 25.371487 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%