Specification: |
This chemical is called Cloricromene, and its IUPAC name is ethyl 2-[8-chloro-3-(2-diethylaminoethyl)-4-methyl-2-oxochromen-7-yl]oxyacetate. With the molecular formula of C20H26ClNO5, its molecular weight is 395.88. The CAS registry number of this chemical is 68206-94-0, and its Classification Codes are Drug / Therapeutic Agent; Hematologic Agents; Platelet aggregation inhibitors. In addition, this chemical is white solid, and it should be stored at the temperature of 2-8°C. The Cloricromene is harmful if swallowed, so don't contact it with your mouth.
Other characteristics of the Cloricromene can be summarised as followings: (1)ACD/LogP: 4.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.12; (4)ACD/LogD (pH 7.4): 1.83; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3.9; (7)ACD/KOC (pH 5.5): 3.84; (8)ACD/KOC (pH 7.4): 19.57; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 65.07 Å2; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 103.29 cm3; (15)Molar Volume: 332.8 cm3; (16)Polarizability: 40.94×10-24cm3; (17)Surface Tension: 41.8 dyne/cm; (18)Density: 1.189 g/cm3; (19)Flash Point: 264.7 °C; (20)Enthalpy of Vaporization: 78.57 kJ/mol; (21)Boiling Point: 514.1 °C at 760 mmHg; (22)Vapour Pressure: 1.11E-10 mmHg at 25°C .
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)COc2ccc\1c(OC(=O)/C(=C/1C)CCN(CC)CC)c2Cl
(2)InChI: InChI=1/C20H26ClNO5/c1-5-22(6-2)11-10-15-13(4)14-8-9-16(26-12-17(23)25-7-3)18(21)19(14)27-20(15)24/h8-9H,5-7,10-12H2,1-4H3
(3)InChIKey: GYNNRVJJLAVVTQ-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C20H26ClNO5/c1-5-22(6-2)11-10-15-13(4)14-8-9-16(26-12-17(23)25-7-3)18(21)19(14)27-20(15)24/h8-9H,5-7,10-12H2,1-4H3
(5)Std. InChIKey: GYNNRVJJLAVVTQ-UHFFFAOYSA-N
The toxicity data is as follows:
Organism |
Test Type |
Route |
Reported Dose (Normalized Dose) |
Effect |
Source |
rat |
LD50 |
intravenous |
10mg/kg (10mg/kg) |
|
Cardiovascular Drug Reviews. Vol. 9, Pg. 357, 1991. |
rat |
LD50 |
oral |
1250mg/kg (1250mg/kg) |
BLOOD: HEMORRHAGE |
Cardiovascular Drug Reviews. Vol. 9, Pg. 357, 1991. |
|