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58-25-3

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Basic Information
CAS No.: 58-25-3
Name: Chlordiazepoxide
Article Data: 20
Molecular Structure:
Molecular Structure of 58-25-3 (Chlordiazepoxide)
Formula: C16H14ClN3O
Molecular Weight: 299.76
Synonyms: 3H-1,4-Benzodiazepine,7-chloro-2-(methylamino)-5-phenyl-, 4-oxide (6CI,7CI,8CI);7-Chloro-2-(methylamino)-5-phenyl-3H-1,4-benzodiazepine4-oxide;Abboxide;Balance;Balance (pharmaceutical);CDO;Chlordiazepoxid;Chlordiazepoxide;Chlorodiazepoxide;Chlozepid;Clopoxide;Control;Decacil;Eden;Elenium;Helogaphen;Ifibrium;Kalmocaps;Librelease;Librinin;Libritabs;Menrium;Mesural;Methaminodiazepoxide;Mildmen;Multum;Napoton;Psicosan;Radepur;Risolid;Silibrin;Tropium;Viopsicol;
EINECS: 200-371-0
Density: 1.3 g/cm3
Melting Point: 236- 236.5 °C
Boiling Point: 549.041 °C at 760 mmHg
Flash Point: 285.85 °C
Solubility: 2g/L(room temperature)
Appearance: Light yellow crystalline powder
Hazard Symbols: F,T
Risk Codes: 11-23/24/25-39/23/24/25
Safety: 7-16-36/37-45
PSA: 53.14000
LogP: 2.73600
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Consensus Reports

EPA Genetic Toxicology Program.

Specification

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.