Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Demoxepam |
EINECS | 213-515-2 |
CAS No. | 963-39-3 | Density | 1.405 g/cm3 |
PSA | 57.85000 | LogP | 2.73660 |
Solubility | N/A | Melting Point |
235-236 °C (decomp) |
Formula | C15H11ClN2O2 | Boiling Point | 447.4oC at 760mmHg |
Molecular Weight | 286.718 | Flash Point | 2℃ |
Transport Information | N/A | Appearance | N/A |
Safety | 16-26-36/37 | Risk Codes | 11-20/21/22-36 |
Molecular Structure | Hazard Symbols | F,Xn | |
Synonyms |
5-Phenyl-7-chloro-3H-1,4-benzodiazepin-2(1H)-one4-oxide;7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one 4-oxide;7-Chloro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one 4-oxide;Chlordiazepoxide lactam;NSC 169898;NSC 46007;NSC 46077;1,3-Dihydro-7-chloro-5-phenyl-2H-1,4-benzodiazepin-2-one 4-oxide; |
Article Data | 28 |
diazepam
A
desmethyldiazepam
B
oxazepam
C
demoxepam
D
diazepam 4-oxide
E
temazepam
F
6-chloro-1-methyl-4-phenyl-2(1H)-quinazolinone
Conditions | Yield |
---|---|
With dihydrogen peroxide; 1H-imidazole; {5,10,15,20-tetrakis(pentafluorophenyl)porphynato}manganese(III) chloride; ammonium acetate In 1,1,1,3',3',3'-hexafluoro-propanol; water; 4-methyl-1,2,3-trifluorobenzene for 4.83333h; Product distribution / selectivity; | A 4% B 0% C 0% D 5% E 7% F 1% |
Conditions | Yield |
---|---|
With hydrogenchloride; sodium nitrite In water at 37℃; for 1h; Product distribution; varying pH; varying amounts of reagents; |
Conditions | Yield |
---|---|
With water at 37℃; for 960h; |
methyl isocyanate
demoxepam
10-chloro-1-methyl-11b-phenyl-7,11b-dihydro-1H-benzo[f][1,2,4]oxadiazolo[2,3-d][1,4]diazepine-2,6-dione
Conditions | Yield |
---|---|
In tetrahydrofuran |
demoxepam
8-chloro-9b-phenyl-5,9b-dihydro-benzo[f]oxazirino[2,3-d][1,4]diazepin-4-one
Conditions | Yield |
---|---|
In tetrahydrofuran Irradiation; |
Conditions | Yield |
---|---|
for 1.5h; |
Conditions | Yield |
---|---|
With sodium hydroxide for 0.5h; Irradiation; | |
for 0.5h; Irradiation; |
demoxepam
[3-2H2]nordiazepam 4-oxide
Conditions | Yield |
---|---|
With deuteriated sodium hydroxide In deuteromethanol for 8h; Heating; | 0.92 g |
demoxepam
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: 0.92 g / NaOD / CH3OD / 8 h / Heating 2: 1 g / 3 h / Heating 3: 0.49 g / NaOD / CH3OD / 0.5 h / Ambient temperature View Scheme |
demoxepam
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: 0.92 g / NaOD / CH3OD / 8 h / Heating 2: 0.79 g / PCl3 / CHCl3 / 3 h / Heating 3: 1.) 4M NaOD / 1.) CH3CN, 5 min, 2.) CH3CN, RT, 5 h View Scheme |
The systematic name of Demoxepam is 7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-one. With the CAS registry number 963-39-3, it is also named as 1,3-Dihydro-7-chloro-5-phenyl-2H-1,4-benzodiazepin-2-one 4-oxide.Its EINECS number is 213-515-2. The product's classification codes are Drug / Therapeutic Agent; Tranquilizer [minor]. Besides, it is crystal. In addition, its molecular formula is C15H11ClN2O2 and molecular weight is 286.71.
The other characteristics of Demoxepam can be summarized as: (1)EINECS: 213-515-2; (2)ACD/LogP: 0.73; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1; (5)ACD/LogD (pH 7.4): 1; (6)ACD/BCF (pH 5.5): 2; (7)ACD/BCF (pH 7.4): 2; (8)ACD/KOC (pH 5.5): 59; (9)ACD/KOC (pH 7.4): 59; (10)H bond acceptors: 4; (11)H bond donors: 1; (12)Freely Rotating Bonds: 1; (13)Polar Surface Area: 57.85 Å2; (14)Index of Refraction: 1.682; (15)Molar Refractivity: 77.276 cm3; (16)Molar Volume: 204.127 cm3; (17)Polarizability: 30.635×10-24cm3; (18)Surface Tension: 61.125 dyne/cm; (19)Density: 1.405 g/cm3; (20)Melting Point: 239-241 °C; (21)Water Solubility 783 mg/L at 25 °C; (22)Vapor Pressure 2.45E-13 mm Hg at 25 °C
Preparation of Demoxepam: frist, please use p-Nitrochlorobenzene to react with Benzyl nitrile in Alcohol with Sodium hydroxide. And you will get 5-Chloro-3-phenylbenzimidazole isoxazole. Then use Iron powder-hydrochloric acid to restore to get 2-Amino-5-chloro benzophenone. And then you can oxime it with Hydroxylamine hydrochloride to get 2-Amino-5-chloro benzophenone oxime. You can get 6-Chloro-2-chloromethyl-4-phenyl quinazoline-3-oxide by cyclization of Chloroacetic chloride. At last, you will get this chemical by the action of Sodium hydroxide.
Uses of Demoxepam: this chemical is a drug which is a benzodiazepine derivative. And it is a metabolite of chlordiazepoxide which has anticonvulsant properties and presumably other characteristic benzodiazepine properties.
People can use the following data to convert to the molecule structure.
(1)SMILES:Clc1ccc2NC(=O)C[N+](/[O-])=C(\c2c1)c3ccccc3;
(2)Std. InChI:InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8H,9H2,(H,17,19);
(3)Std. InChIKey:GGRWZBVSUZZMKS-UHFFFAOYSA-N.
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 290mg/kg (290mg/kg) | Current Therapeutic Research, Clinical & Experimental. Vol. 7, Pg. 590, 1965. | |
mouse | LD50 | oral | 1950mg/kg (1950mg/kg) | "Benzodinzenines," Garattini, S., et al., New York, Raven Press, 1973Vol. -, Pg. 39, 1973. | |
mouse | LD50 | subcutaneous | > 400mg/kg (400mg/kg) | Current Therapeutic Research, Clinical & Experimental. Vol. 7, Pg. 590, 1965. | |
rabbit | LD50 | oral | 628mg/kg (628mg/kg) | Current Therapeutic Research, Clinical & Experimental. Vol. 7, Pg. 590, 1965. | |
rat | LD50 | oral | > 4gm/kg (4000mg/kg) | Current Therapeutic Research, Clinical & Experimental. Vol. 7, Pg. 590, 1965. |