CAS No.963-39-3,Demoxepam Suppliers

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Basic Information

Molecular Structure:
CAS No.:	963-39-3
Name:	Demoxepam
Article Data:	28

Formula:	C₁₅H₁₁ClN₂O₂
Molecular Weight:	286.718
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;
EINECS:	213-515-2
Density:	1.405 g/cm³
Melting Point:	235-236 °C (decomp)
Boiling Point:	447.4oC at 760mmHg
Flash Point:	2℃
Hazard Symbols:	F,Xn
Risk Codes:	11-20/21/22-36
Safety:	16-26-36/37
PSA:	57.85000
LogP:	2.73660

Synthetic route

: 439-14-5
diazepam

A: 1088-11-5
desmethyldiazepam

B: 604-75-1
oxazepam

C: 963-39-3
demoxepam

D: 2888-64-4
diazepam 4-oxide

E: 846-50-4
temazepam

F: 20927-53-1
6-chloro-1-methyl-4-phenyl-2(1H)-quinazolinone

Conditions

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%

...Expand

: 58-25-3
chlordiazepoxide

A: 6-Chloro-4-hydroxy-3-methyl-4-phenyl-3,4-dihydro-quinazoline-2-carbaldehyde oxime

B: 51715-17-4
N-nitrosochlordiazepoxide

C: 963-39-3
demoxepam

Conditions

Conditions	Yield
With hydrogenchloride; sodium nitrite In water at 37℃; for 1h; Product distribution; varying pH; varying amounts of reagents;

...Expand

: 438-41-5
Chlordiazepoxide hydrochloride

: 963-39-3
demoxepam

Conditions

Conditions	Yield
With water at 37℃; for 960h;

: 624-83-9
methyl isocyanate

: 963-39-3
demoxepam

: 49626-81-5
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

Conditions	Yield
In tetrahydrofuran

: 963-39-3
demoxepam

: 27090-87-5
8-chloro-9b-phenyl-5,9b-dihydro-benzo[f]oxazirino[2,3-d][1,4]diazepin-4-one

Conditions

Conditions	Yield
In tetrahydrofuran Irradiation;

: 407-25-0
trifluoroacetic anhydride

: 963-39-3
demoxepam

: Trifluoro-acetic acid 7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl ester

Conditions

Conditions	Yield
for 1.5h;

: 963-39-3
demoxepam

: 4797-43-7
6-chloro-4-phenyl-2-quinazolinone

Conditions

Conditions	Yield
With sodium hydroxide for 0.5h; Irradiation;
for 0.5h; Irradiation;

: 963-39-3
demoxepam

: 181648-03-3
[3-2H2]nordiazepam 4-oxide

Conditions

Conditions	Yield
With deuteriated sodium hydroxide In deuteromethanol for 8h; Heating;	0.92 g

: 963-39-3
demoxepam

: <3-2H>oxazepam

Conditions

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

: 963-39-3
demoxepam

: 3,3-dideuterio-7-chloro-1-methyl-5-phenyl-1H-benzo[e][1,4]diazepine-2(3H)-one

Conditions

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

Raw Materials

438-41-5

439-14-5

Downstream Products

604-75-1

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Specification

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)	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.