8-Chloro-1-Methyl-6-Phenyl-4H-[1,2,4]Triazolo[4,3-a][1,4]Benzodiazepine
[CAS# 51339-48-1]

Identification

• Name: 8-Chloro-1-Methyl-6-Phenyl-4H-[1,2,4]Triazolo[4,3-a][1,4]Benzodiazepine
• Synonyms: 12-chloro-3-methyl-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene
• Molecular Formula: C₁₇H₁₃ClN₄
• Molecular Weight: 308.76
• CAS Registry Number: 51339-48-1
• SMILES: ClC1C([H])=C([H])C2=C(C=1[H])C(C1C([H])=C([H])C([H])=C([H])C=1[H])=NC([H])([H])C1=NN=C(C([H])([H])[H])N21 CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4
• InChI: 1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
• InChIKey: VREFGVBLTWBCJP-UHFFFAOYSA-N

Properties

• Density: 1.4±0.1g/cm³ (Cal.)
• Boiling point: 509.0±60.0°C at 760 mmHg (Cal.)
• Flash point: 261.6±32.9°C (Cal.)

References

• (1): Sean Ekins and Antony J. Williams. Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development, Lab Chip, 2010, 10, 13.