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

• ChemBase ID: 54937
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: [nH]1c(c(c(c1)C(=O)OCC)N)C(=O)OC
• Canonical SMILES: CCOC(=O)c1c[nH]c(c1N)C(=O)OC
• InChI: InChI=1S/C9H12N2O4/c1-3-15-8(12)5-4-11-7(6(5)10)9(13)14-2/h4,11H,3,10H2,1-2H3
• InChIKey: ONWMDVFAADBJTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 853058-40-9
• MDL Number: MFCD10566518
• PubChem SID: 162059700
• PubChem CID: 56773437

CALCULATED PROPERTIES

• Acid pKa: 11.5903
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8079666
• LogD (pH = 7.4): 1.80794
• Log P: 1.807967
• Molar Refractivity: 54.1939 cm^3
• Polarizability: 19.981714 Å^3
• Polar Surface Area: 94.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%