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Felbamate

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Name

Felbamate

EINECS 247-001-4
CAS No. 25451-15-4 Density 1.275 g/cm3
Solubility soluble in alcohol Melting Point 148-150 °C
Formula C11H14N2O4 Boiling Point 511.9 °C at 760 mmHg
Molecular Weight 238.24 Flash Point 288.4 °C
Transport Information Appearance white powder
Safety Risk Codes
Molecular Structure Molecular Structure of 25451-15-4 (1,3-Propanediol,2-phenyl-, 1,3-dicarbamate) Hazard Symbols
Synonyms

1,3-Propanediol,2-phenyl-, dicarbamate (8CI,9CI);Carbamic acid, 2-phenyltrimethylene ester(6CI,7CI);1,3-Bis(carbamoyloxy)-2-phenylpropane;ADD 03055;Felbamyl;Felbatol;Taloxa;W 554;2-Phenyl-1,3-propanediol dicarbamate;

 

Felbamate Specification

The IUPAC name of Felbamate is (3-carbamoyloxy-2-phenylpropyl) carbamate. With the CAS registry number 25451-15-4, it is also named as 2-Phenyl-1,3-propanediol dicarbamate. The product's categories are Heterocyclic Compounds; Intermediates & Fine Chemicals; Pharmaceuticals; Glutamate Receptor. Besides, it is white powder, which is soluble in Alcohol. In addition, its molecular formula is C11H14N2O4 and molecular weight is 238.24.

The other characteristics of this product can be summarized as: (1)EINECS: 247-001-4; (2)ACD/LogP: 1.20; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.2; (5)ACD/LogD (pH 7.4): 1.2; (6)ACD/BCF (pH 5.5): 4.77; (7)ACD/BCF (pH 7.4): 4.77; (8)ACD/KOC (pH 5.5): 106.43; (9)ACD/KOC (pH 7.4): 106.43; (10)#H bond acceptors: 6; (11)#H bond donors: 4; (12)#Freely Rotating Bonds: 7; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 60.32 cm3; (15)Molar Volume: 186.8 cm3; (16)Surface Tension: 55.2 dyne/cm; (17)Density: 1.275 g/cm3; (18)Flash Point: 288.4 °C; (19)Melting Point: 148-150 °C; (20)Enthalpy of Vaporization: 78.3 kJ/mol; (21)Boiling Point: 511.9 °C at 760 mmHg; (22)Vapour Pressure: 1.36E-10 mmHg at 25 °C.

Preparation of Felbamate: first of all, please add 50g 2-Diethyl phenylmalonate(Ⅰ) to 500ml Anhydrous ether. And then deoxidate the mixture by Lithium aluminium hydride to get 2-Phenyl-1,3-propanediol (Ⅱ). After that, you should put the 23g 2-Phenyl-1,3-propanediol (Ⅱ) and 31g N, N-Dimethylaniline to soluble in 100ml Toluene. Then add the miscible liquids to 33g phosgene which is in 150 ml solution of anhydrous toluene at -10 °C. After maintain the reaction about 20 min at -5-5 °C, please wash the resultant by Hydrochloric acid and dry it by Sodium sulphate anhydrous. At last, please add ammonia to saturation, and heat it to reflux. You will get Felbamate after filtration.

Uses of Felbamate: this chemical is an anticonvulsant drug used in the treatment of epilepsy. It also can be used in adults and partial and generalized seizures associated with Lennox-Gastaut syndrome in children to treat partial seizures. However, an increased risk of potentially fatal aplastic anemia and / or liver failure limit the drugs usage to severe refractory epilepsy. Moreover, it is an inhibitor of CYP2C19, which is an isoenzyme of the cytochrome P450 system involved in the metabolism of several commonly used medications.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OCC(c1ccccc1)COC(=O)N)N
(2)InChI: InChI=1/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)
(3)InChIKey: WKGXYQFOCVYPAC-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)
(5)Std. InChIKey: WKGXYQFOCVYPAC-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 659mg/kg (659mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: TREMOR

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
Toxicological Sciences. Vol. 45, Pg. 225, 1998.
mouse LD50 oral > 5gm/kg (5000mg/kg)   Drugs of the Future. Vol. 11, Pg. 931, 1986.
rat LD50 intraperitoneal 1625mg/kg (1625mg/kg) SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"
Toxicological Sciences. Vol. 45, Pg. 225, 1998.
rat LD50 oral > 5gm/kg (5000mg/kg)   Drugs of the Future. Vol. 11, Pg. 931, 1986.
women TDLo oral 24mg/kg/2D-I (24mg/kg) VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION

SKIN AND APPENDAGES (SKIN): "DERMATITIS, ALLERGIC: AFTER SYSTEMIC EXPOSURE"
Annals of Pharmacotherpy. Vol. 29, Pg. 430, 1995.
women TDLo oral 140mg/kg (140mg/kg) BEHAVIORAL: SLEEP Pediatric Emergency Care. Vol. 11, Pg. 369, 1995.
women TDLo oral 1296mg/kg/18D (1296mg/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE

GASTROINTESTINAL: OTHER CHANGES

SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"
Pharmacotherapy Vol. 15, Pg. 260, 1995.

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