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

• ChemBase ID: 112964
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: c1(c(c(c[nH]1)C(=O)OC)N)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]cc(c1N)C(=O)OC
• InChI: InChI=1S/C8H10N2O4/c1-13-7(11)4-3-10-6(5(4)9)8(12)14-2/h3,10H,9H2,1-2H3
• InChIKey: VFKYODDQOZLTQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate
• Synonyms: 2,4-dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate; DIMETHYL 3-AMINO-1H-PYRROLE-2,4-DICARBOXYLATE

Database IDs

• CAS Number: 180059-04-5
• PubChem SID: 162097586
• PubChem CID: 11084808

CALCULATED PROPERTIES

• Acid pKa: 11.597878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4511586
• LogD (pH = 7.4): 1.4511325
• Log P: 1.451159
• Molar Refractivity: 49.4453 cm^3
• Polarizability: 18.163788 Å^3
• Polar Surface Area: 94.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 166 °C

Safety Information

• Storage Condition: Under N2

Product Information

• Purity: >95%; 98%