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

• ChemBase ID: 802873
• Molecular Formular: C10H14N2O4
• Molecular Mass: 226.22916
• Monoisotopic Mass: 226.09535694
• SMILES: [nH]1c(c(c(c1)C(=O)OCC)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]cc(c1N)C(=O)OCC
• InChI: InChI=1S/C10H14N2O4/c1-3-15-9(13)6-5-12-8(7(6)11)10(14)16-4-2/h5,12H,3-4,11H2,1-2H3
• InChIKey: JLMFCRWHSHFKAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diethyl 3-amino-1H-pyrrole-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-diethyl 3-amino-1H-pyrrole-2,4-dicarboxylate
• Synonyms: DIETHYL 3-AMINO-1H-PYRROLE-2,4-DICARBOXYLATE

Database IDs

• CAS Number: 853058-40-9

CALCULATED PROPERTIES

• Acid pKa: 11.584334
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1647747
• LogD (pH = 7.4): 2.1647475
• Log P: 2.164775
• Molar Refractivity: 58.9425 cm^3
• Polarizability: 21.803518 Å^3
• Polar Surface Area: 94.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%