CAS No.57435-86-6,Premazepam Suppliers

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Basic Information

Molecular Structure:
CAS No.:	57435-86-6
Name:	Premazepam
Article Data:	3

Formula:	C15H15 N3 O
Molecular Weight:	253.304
Synonyms:	MDL 181;NSC 290940;Premazepam;
Density:	1.23g/cm³
Boiling Point:	451.9°C at 760 mmHg
Flash Point:	227.1°C
PSA:	46.39000
LogP:	1.69660

Synthetic route

: 57435-86-6
Premazepam

: 8-bromo-3,7-dihydro-6,7-dimethyl-5-phenylpyrrolo[3,4-e][1,4]diazepin-2(1H)-one

Conditions

Conditions	Yield
With bromine; sodium hydrogencarbonate In methanol

: 57435-86-6
Premazepam

: 8-chloro-3,7-dihydro-6,7-dimethyl-5-phenylpyrrolo[3,4-e][1,4]diazepin-2(1H)-one

Conditions

Conditions	Yield
With sulfuryl dichloride; sodium hydrogencarbonate In dichloromethane

: 57435-86-6
Premazepam

: 3,7-dihydro-6,7-dimethyl-8-nitro-5-phenylpyrrolo[3,4-e][1,4]diazepin-2(1H)-one

Conditions

Conditions	Yield
With trifluorormethanesulfonic acid; nitric acid In dichloromethane

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Specification

The Premazepam, with the CAS registry number 1879-72-7. Its EINECS number is 217-534-7. It belongs to the product categories of Central Nervous System Agents. This chemical's molecular formula is C₁₅H₁₅N₃O and molecular weight is 253.29. What's more, its systematic name is 3,7-Dihydro-6,7-dimethyl-5-phenylpyrrolo(3,4-e)-1,4-diazepin-2(1H)-one.

Physical properties about Premazepam are: (1)ACD/LogP: 1.313; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.31; (4)ACD/LogD (pH 7.4): 1.31; (5)ACD/BCF (pH 5.5): 5.76; (6)ACD/BCF (pH 7.4): 5.86; (7)ACD/KOC (pH 5.5): 121.23; (8)ACD/KOC (pH 7.4): 123.43; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.651; (13)Molar Refractivity: 74.572 cm³; (14)Molar Volume: 204.319 cm³; (15)Polarizability: 29.563×10^-24 cm³ ; (16)Surface Tension: 46.4449996948242 dyne/cm; (17)Density: 1.24 g/cm3; (18)Flash Point: 227.119 °C; (19)Enthalpy of Vaporization: 71.106 kJ/mol; (20)Boiling Point: 451.93 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:O=C1Nc3c(\C(=N/C1)c2ccccc2)c(n(c3)C)C;
(2)InChI:InChI=1S/C15H15N3O/c1-10-14-12(9-18(10)2)17-13(19)8-16-15(14)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,17,19);
(3)InChIKey:CNWSHOJSFGGNLC-UHFFFAOYSA-N.

The toxicity data of Premazepam as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD	intraperitoneal	> 600mg/kg (600mg/kg)		European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 11, Pg. 217, 1976.