1,5-dimethyl 2-diazo-3-oxopentanedioate

• ChemBase ID: 804459
• Molecular Formular: C7H8N2O5
• Molecular Mass: 200.14882
• Monoisotopic Mass: 200.04332137
• SMILES: O(C(=O)CC(=O)C(=[N+]=[N-])C(=O)OC)C
• Canonical SMILES: COC(=O)CC(=O)C(=[N+]=[N-])C(=O)OC
• InChI: InChI=1S/C7H8N2O5/c1-13-5(11)3-4(10)6(9-8)7(12)14-2/h3H2,1-2H3
• InChIKey: WBPLISDIWAWUBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl 2-diazo-3-oxopentanedioate
• IUPAC Traditional name: 1,5-dimethyl 2-diazo-3-oxopentanedioate
• Synonyms: 2-DIAZO-3-KETOGLUTARIC ACID DIMETHYL ESTER

Database IDs

• CAS Number: 83878-89-1

CALCULATED PROPERTIES

• Acid pKa: 8.190254
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.73615366
• LogD (pH = 7.4): -0.7541478
• Log P: -0.7358971
• Molar Refractivity: 41.918 cm^3
• Polarizability: 16.800385 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%