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EPA Genetic Toxicology Program.
The IUPAC name of Librium is 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine. With the CAS registry number 58-25-3, it is also named as Chlordiazepoxide. The product's categories are Intermediates & Fine Chemicals; Pharmaceuticals. Besides, it is light yellow crystalline powder, which should be stored in sealed, dark, cool and dry place. In addition, its molecular formula is C16H14ClN3O and molecular weight is 299.76.
The other characteristics of this product can be summarized as: (1)EINECS: 200-371-0; (2)ACD/LogP: 2.49; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2; (5)ACD/LogD (pH 7.4): 2; (6)ACD/BCF (pH 5.5): 26; (7)ACD/BCF (pH 7.4): 26; (8)ACD/KOC (pH 5.5): 357; (9)ACD/KOC (pH 7.4): 357; (10)H bond acceptors: 4; (11)H bond donors: 1; (12)Freely Rotating Bonds: 1; (13)Index of Refraction: 1.649; (14)Molar Refractivity: 83.968 cm3; (15)Molar Volume: 230.59 cm3; (16)Surface Tension: 48.451 dyne/cm; (17)Density: 1.3 g/cm3; (18)Flash Point: 285.85 °C; (19)Melting Point: 236- 236.5 °C; (20)Enthalpy of Vaporization: 82.877 kJ/mol; (21)Boiling Point: 549.041 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
Preparation of Librium: please use 2-Amino-5-chloro-benzophenone and Hydroxylamine hydrochloride to get 2-Amino-5-chloro-benzophenone oxime by reflux in Ethanol for 10 hours. And then please expand the ring after cyclization. And you can get the product by recrystal of crude products with Ethanol and decoloration with activated carbon.
Uses of Librium: this chemical is a sedative / hypnotic drug and benzodiazepine derivative which has amnestic, anxiolytic, hypnotic and skeletal muscle relaxant properties. Moreover, it can react with Trifluoroacetic acid anhydride to get 7-Chloro-2-methylamino-5-phenyl-3-trifluoroacetoxy-3H-1,4-benzodiazepine.
This reaction needs Dimethylformamide at temperature of 40 °C. The yield is 91 %.
People can use the following data to convert to the molecule structure.
(1)SMILES:Clc1ccc2\N=C(/C[N+](/[O-])=C(\c2c1)c3ccccc3)NC
(2)InChI:InChI=1/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)
(3)InChIKey:ANTSCNMPPGJYLG-UHFFFAOYAM
(4)Std. InChI:InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)
(5)Std. InChIKey:ANTSCNMPPGJYLG-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
human | TDLo | oral | 857ug/kg (0.857mg/kg) | BEHAVIORAL: SLEEP | Danish Medical Bulletin. Vol. 13, Pg. 170, 1966. |
human | TDLo | oral | 2mg/kg/2D (2mg/kg) | BEHAVIORAL: SLEEP BEHAVIORAL: ATAXIA | Journal of the Louisiana State Medical Society. Vol. 112, Pg. 142, 1960. |
mouse | LD50 | intramuscular | 366mg/kg (366mg/kg) | Drugs in Japan Vol. 6, Pg. 248, 1982. | |
mouse | LD50 | intraperitoneal | 80mg/kg (80mg/kg) | United States Patent Document. Vol. #3966793, | |
mouse | LD50 | intravenous | 95mg/kg (95mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 178, Pg. 216, 1969. |
mouse | LD50 | oral | 200mg/kg (200mg/kg) | United States Patent Document. Vol. #3966793, | |
mouse | LD50 | parenteral | 700mg/kg (700mg/kg) | United States Patent Document. Vol. #5010077, | |
mouse | LD50 | subcutaneous | 392mg/kg (392mg/kg) | BEHAVIORAL: ANTICONVULSANT | Acta Pharmacologica et Toxicologica. Vol. 19, Pg. 247, 1962. |
rabbit | LD50 | oral | 590mg/kg (590mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 178, Pg. 216, 1969. |
rat | LD50 | intraperitoneal | 143mg/kg (143mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 242, 1967. | |
rat | LD50 | intravenous | 165mg/kg (165mg/kg) | Current Therapeutic Research, Clinical & Experimental. Vol. 7, Pg. 590, 1965. | |
rat | LD50 | oral | 392mg/kg (392mg/kg) | United States Patent Document. Vol. #3794726, | |
rat | LD50 | subcutaneous | > 800mg/kg (800mg/kg) | Current Therapeutic Research, Clinical & Experimental. Vol. 7, Pg. 590, 1965. | |
women | TDLo | intravenous | 104mg/kg/4D-C (104mg/kg) | BEHAVIORAL: COMA VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Journal of Toxicology, Clinical Toxicology. Vol. 27, Pg. 117, 1989. |
women | TDLo | oral | 4mg/kg (4mg/kg) | BEHAVIORAL: EUPHORIA BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ANTIANXIETY | Toxicology and Applied Pharmacology. Vol. 3, Pg. 619, 1961. |