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| CAS No.: | 34084-50-9 |
|---|---|
| Name: | 7-AMINOFLUNITRAZEPAM |
| Molecular Structure: | |
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| Formula: | C16H14FN3O |
| Molecular Weight: | 283.305 |
| Synonyms: | 2H-1,4-Benzodiazepin-2-one,7-amino-5-(o-fluorophenyl)-1,3-dihydro-1-methyl- (8CI);7-Amino-1,3-dihydro-5-(2-fluorophenyl)-1-methyl-2H-1,4-benzodiazpin-2-one;7-Amino-5-(2-fluorophenyl)-1,3-dihydro-1-methyl-2H-1,4-benzodiazepin-2-one;7-Aminoflunitrazepam;Ro 20-1815; |
| EINECS: | 200-835-2 |
| Density: | 1.31 g/cm3 |
| Melting Point: | 203-205 °C |
| Boiling Point: | 540.3 °C at 760 mmHg |
| Flash Point: | 280.6 °C |
| Hazard Symbols: | F,Xn |
| Risk Codes: | 11-20/21/22-36 |
| Safety: | 16-36/37 |
| PSA: | 58.69000 |
| LogP: | 2.30350 |
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Specification
The 2H-1,4-Benzodiazepin-2-one,7-amino-5-(2-fluorophenyl)-1,3-dihydro-1-methyl- is an organic compound with the formula C16H14FN3O. The IUPAC name of this chemical is 7-Amino-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one. With the CAS registry number 34084-50-9, it is also named as 7-Aminoflunitrazepam. Besides, its molecular weight is 283.30. It is a metabolite of Flunitrazepam.
The physical properties of 2H-1,4-Benzodiazepin-2-one,7-amino-5-(2-fluorophenyl)-1,3-dihydro-1-methyl- are: (1)ACD/LogP: 0.80; (2)ACD/LogD (pH 5.5): 0.79; (3)ACD/LogD (pH 7.4): 0.8; (4)ACD/BCF (pH 5.5): 2.34; (5)ACD/BCF (pH 7.4): 2.39; (6)ACD/KOC (pH 5.5): 63.51; (7)ACD/KOC (pH 7.4): 64.92; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 35.91 Å2; (12)Index of Refraction: 1.641; (13)Molar Refractivity: 78.09 cm3; (14)Molar Volume: 216.2 cm3; (15)Polarizability: 30.96×10-24 cm3; (16)Surface Tension: 47.2 dyne/cm; (17)Density: 1.31 g/cm3; (18)Flash Point: 280.6 °C; (19)Enthalpy of Vaporization: 81.79 kJ/mol; (20)Boiling Point: 540.3 °C at 760 mmHg; (21)Vapour Pressure: 9.67E-12 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc3ccccc3C/2=N/CC(=O)N(c1c\2cc(N)cc1)C
(2)InChI: InChI=1/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3
(3)InChIKey: LTCDLGUFORGHGY-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3
(5)Std. InChIKey: LTCDLGUFORGHGY-UHFFFAOYSA-N