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

• ChemBase ID: 802868
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: n1(c(c(c(c1)C(=O)OC)C)C(=O)OC)N
• Canonical SMILES: COC(=O)c1cn(c(c1C)C(=O)OC)N
• InChI: InChI=1S/C9H12N2O4/c1-5-6(8(12)14-2)4-11(10)7(5)9(13)15-3/h4H,10H2,1-3H3
• InChIKey: SUAJDROLACMXGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl 1-amino-3-methyl-1H-pyrrole-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-dimethyl 1-amino-3-methylpyrrole-2,4-dicarboxylate
• Synonyms: 1-AMINO-3-METHYLPYRROLE-2,4-DICARBOXYLIC ACID DIMETHYL ESTER

Database IDs

• CAS Number: 310431-26-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1778651
• LogD (pH = 7.4): 1.1779069
• Log P: 1.1779073
• Molar Refractivity: 55.6809 cm^3
• Polarizability: 19.899748 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%