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18878-17-6

Basic Information
CAS No.: 18878-17-6
Name: 1-Acetyl-3-(acetyloxy)-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
Molecular Structure:
Molecular Structure of 18878-17-6 (1-Acetyl-3-(acetyloxy)-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one)
Formula: C19H14Cl2N2O4
Molecular Weight: 405.237
Synonyms: 2H-1,4-Benzodiazepin-2-one,1-acetyl-7-chloro-5-(o-chlorophenyl)-1,3-dihydro-3-hydroxy-, acetate (ester)(8CI);1-Acetyl-7-chloro-5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl acetate;Lorazepam, N,O-diacetyl-;
EINECS: 212-687-6
Density: 1.42 g/cm3
Boiling Point: 601.3 °C at 760 mmHg
Flash Point: 317.5 °C
PSA: 76.04000
LogP: 3.11370
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Specification

The 2H-1,4-Benzodiazepin-2-one,1-acetyl-3-(acetyloxy)-7-chloro-5-(2-chlorophenyl)-1,3-dihydro- with CAS registry number of 18878-17-6 is also known as Lorazepam, N,O-diacetyl-. The systematic name is 1-Acetyl-7-chloro-5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl acetate. In addition, the formula is C19H14Cl2N2O4 and the molecular weight is 405.23.

Physical properties about 2H-1,4-Benzodiazepin-2-one,1-acetyl-3-(acetyloxy)-7-chloro-5-(2-chlorophenyl)-1,3-dihydro- are: (1)ACD/LogP: 3.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.63; (4)ACD/LogD (pH 7.4): 3.63; (5)ACD/BCF (pH 5.5): 340.6; (6)ACD/BCF (pH 7.4): 340.6; (7)ACD/KOC (pH 5.5): 2260.42; (8)ACD/KOC (pH 7.4): 2260.42; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.64; (13)Molar Refractivity: 102.24 cm3; (14)Molar Volume: 283.5 cm3; (15)Surface Tension: 50.6 dyne/cm; (16)Density: 1.42 g/cm3; (17)Flash Point: 317.5 °C; (18)Enthalpy of Vaporization: 89.49 kJ/mol; (19)Boiling Point: 601.3 °C at 760 mmHg; (20)Vapour Pressure: 2.04E-14 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: Clc3ccccc3C/2=N/C(OC(=O)C)C(=O)N(c1c\2cc(Cl)cc1)C(=O)C
2. InChI: InChI=1/C19H14Cl2N2O4/c1-10(24)23-16-8-7-12(20)9-14(16)17(13-5-3-4-6-15(13)21)22-18(19(23)26)27-11(2)25/h3-9,18H,1-2H3
3. InChIKey: YDFQQMIIYCLLNJ-UHFFFAOYAP
4. Std. InChI: InChI=1S/C19H14Cl2N2O4/c1-10(24)23-16-8-7-12(20)9-14(16)17(13-5-3-4-6-15(13)21)22-18(19(23)26)27-11(2)25/h3-9,18H,1-2H3
5. Std. InChIKey: YDFQQMIIYCLLNJ-UHFFFAOYSA-N