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Carbamazepine 10,11-epoxide

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Name

Carbamazepine 10,11-epoxide

EINECS 200-659-6
CAS No. 36507-30-9 Density 1.377 g/cm3
PSA 58.86000 LogP 3.79470
Solubility N/A Melting Point 204-206 °C
Formula C15H12N2O2 Boiling Point 390.2 °C at 760 mmHg
Molecular Weight 252.272 Flash Point 189.8 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 22-36/37/38
Molecular Structure Molecular Structure of 36507-30-9 (1A,10B-DIHYDRO-6H-DIBENZO[B,F]OXIRENO[D]AZEPINE-6-CARBOXAMIDE) Hazard Symbols HarmfulXn
Synonyms

10,11-Dihydro-10,11-epoxycarbamazepine;10,11-Dihydro-5H-dibenz[b,f]azepine-5-carboxamide 10,11-epoxide;10,11-Epoxycarbamazepine;Carbamazepine 10,11-epoxide;Carbamazepine10,11-oxide;GP 49-023;

Article Data 22

Carbamazepine 10,11-epoxide Specification

The Carbamazepine 10,11-epoxide, with the CAS registry number 36507-30-9, has the systematic name of 1a,10b-dihydro-6H-dibenzo[b,f]oxireno[d]azepine-6-carboxamide. It belongs to the following product categories: Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. And the molecular formula of the chemical is C15H12N2O2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.26; (4)ACD/LogD (pH 7.4): 1.26; (5)ACD/BCF (pH 5.5): 5.31; (6)ACD/BCF (pH 7.4): 5.31; (7)ACD/KOC (pH 5.5): 114.92; (8)ACD/KOC (pH 7.4): 114.92; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 36.08 Å2; (13)Index of Refraction: 1.686; (14)Molar Refractivity: 69.73 cm3; (15)Molar Volume: 183 cm3; (16)Polarizability: 27.64×10-24cm3; (17)Surface Tension: 61.4 dyne/cm; (18)Density: 1.377 g/cm3; (19)Flash Point: 189.8 °C; (20)Enthalpy of Vaporization: 63.97 kJ/mol; (21)Boiling Point: 390.2 °C at 760 mmHg; (22)Vapour Pressure: 2.69E-06 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(N2c1c(cccc1)C4OC4c3c2cccc3)N
(2)InChI: InChI=1/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
(3)InChIKey: ZRWWEEVEIOGMMT-UHFFFAOYAD

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 420mg/kg (420mg/kg)   Takeda Kenkyusho Ho. Journal of the Takeda Research Laboratories. Vol. 37, Pg. 12, 1978.

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