1,3-diethyl 2-[(1H-1,2,3-benzotriazol-1-yl)imino]propanedioate

• ChemBase ID: 301851
• Molecular Formular: C13H14N4O4
• Molecular Mass: 290.27466
• Monoisotopic Mass: 290.10150495
• SMILES: CCOC(=O)C(=Nn1c2ccccc2nn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=Nn1nnc2c1cccc2)C(=O)OCC
• InChI: InChI=1S/C13H14N4O4/c1-3-20-12(18)11(13(19)21-4-2)15-17-10-8-6-5-7-9(10)14-16-17/h5-8H,3-4H2,1-2H3
• InChIKey: HQLKNISWSLQKRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[(1H-1,2,3-benzotriazol-1-yl)imino]propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(1,2,3-benzotriazol-1-ylimino)propanedioate
• Synonyms: (1H-Benzotriazol-1-yl)iminomalonic acid diethyl ester; Diethyl (1H-benzotriazol-1-yl)iminomalonate; 苯并三唑-1-亚氨基丙二酸二乙酯

Database IDs

• CAS Number: 100796-79-0
• MDL Number: MFCD00014571
• Beilstein Number: 558840

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.5831976
• LogD (pH = 7.4): 2.583198
• Log P: 2.583198
• Molar Refractivity: 83.6545 cm^3
• Polarizability: 28.96213 Å^3
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5

PROPERTIES

Physical Property

• Melting Point: 98-101°C

Safety Information

• Safety Statements: 22-24/25
• TSCA Listed: 否

Product Information

• Purity: 98%

REFERENCES

• May be readily hydrolyzed to 1-aminobenzotriazole, which gives benzyne on oxidation with, for example, lead(IV) acetate: J. Chem. Soc. (C), 742 (1969).