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Name |
Glucametacin |
EINECS | 257-923-9 |
CAS No. | 52443-21-7 | Density | 1.44 g/cm3 |
PSA | 159.71000 | LogP | 1.08540 |
Solubility | N/A | Melting Point |
N/A |
Formula | C25H27ClN2O8 | Boiling Point | 793.7 °C at 760 mmHg |
Molecular Weight | 518.94 | Flash Point | 433.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
D-Glucose,2-[[[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl]amino]-2-deoxy-(9CI);Glucametacin;Glucametacine;Glucamethacin;Indomethacin glucosamide; |
The Glucametacin with the cas number 52443-21-7 is also called D-Glucose,2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl]amino]-2-deoxy-. The IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide. Its EINECS registry number is 257-923-9. The molecular formula is C25H27ClN2O8. It is indomethacin analog.
The properties of the chemical are: (1)ACD/LogP: 0.61; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 0.61; (4)ACD/LogD (pH 7.4): 0.61; (5)ACD/BCF (pH 5.5): 1.71; (6)ACD/BCF (pH 7.4): 1.71; (7)ACD/KOC (pH 5.5): 51.04; (8)ACD/KOC (pH 7.4): 51.04; (9)#H bond acceptors: 10; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 105.53 Å2; (13)Index of Refraction: 1.634; (14)Molar Refractivity: 128.71 cm3; (15)Molar Volume: 359.5 cm3; (16)Polarizability: 51.02×10-24cm3; (17)Surface Tension: 55.6 dyne/cm; (18)Enthalpy of Vaporization: 121.06 kJ/mol; (19)Vapour Pressure: 1.47×10-26 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C[C@H](NC(=O)Cc2c1cc(OC)ccc1n(c2C)C(=O)c3ccc(Cl)cc3)[C@@H](O)[C@H](O)[C@H](O)CO
(2)InChI: InChI=1/C25H27ClN2O8/c1-13-17(10-22(32)27-19(11-29)23(33)24(34)21(31)12-30)18-9-16(36-2)7-8-20(18)28(13)25(35)14-3-5-15(26)6-4-14/h3-9,11,19,21,23-24,30-31,33-34H,10,12H2,1-2H3,(H,27,32)/t19-,21+,23+,24+/m0/s1
(3)InChIKey: XLVXAUNDHWERBM-IVGWJTKZBP
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
human | TDLo | oral | 84mg/kg/14D-I (84mg/kg) | BEHAVIORAL: HEADACHE GASTROINTESTINAL: OTHER CHANGES | Arzneimittel-Forschung. Drug Research. Vol. 25, Pg. 435, 1975. |