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| CAS No.: | 11141-17-6 |
|---|---|
| Name: | AZADIRACHTIN A |
| Molecular Structure: | |
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| Formula: | C35H44O16 |
| Molecular Weight: | 720.725 |
| Synonyms: | 1H,7H-Naphtho[1,8-bc:4,4a-c']difuran-5,10a(8H)-dicarboxylicacid, 10-(acetyloxy)octahydro-3,5-dihydroxy-4-methyl-8-[(2-methyl-1-oxo-2-butenyl)oxy]-4-(3a,6a,7,7a-tetrahydro-6a-hydroxy-7a-methyl-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl)-,dimethyl ester, [2aR-[2aa,3b,4b(1aR*,2S*,3aS*,6aS*,7S*,7aS*),4ab,5a,7aS*,8b(E),10b,10aa,10bb]]-;1H,7H-Naphtho[1,8-bc:4,4a-c']difuran-5,10a(8H)-dicarboxylic acid,10-(acetyloxy)octahydro-3,5-dihydroxy-4-methyl-8-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]-4-[(1aR,2S,3aS,6aS,7S,7aS)-3a,6a,7,7a-tetrahydro-6a-hydroxy-7a-methyl-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-,dimethyl ester, (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)- (9CI);Align;Azadirachtin A;Azatin;Azatin EC;Azatin Magnum;Azatin XL;BioNEEM;Ecozin;Gronim;Oikos;Oikos 25 plus;Oikos 323 Bio;Ornazin;Safer BioNEEM;Suneem; |
| Density: | 1.51 g/cm3 |
| Melting Point: | 159 °C |
| Boiling Point: | 792.413 °C at 760 mmHg |
| Flash Point: | 244.841 °C |
| Risk Codes: | 22 |
| Safety: | 22-45 |
| PSA: | 212.04000 |
| LogP: | -0.20310 |
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Specification
Azadirachtin, with the CAS NO.11141-17-6, its synonyms are Azadirachtin-A; Bioneem; CCIRS 9142; EPA Pesticide Chemical Code 121701; HSDB 7372; NSC 368675; NeemAzal. Azadirachtin, a chemical compound belonging to the limonoid group, is a secondary metabolite present in neem seeds. It was initially found to be active as a feeding inhibitor towards the desert locust (Schistocerca gregaria), it is now known to affect over 200 species of insect, by acting mainly as an antifeedant and growth disruptor, and as such it possesses considerable toxicity toward insects (LD50(S. littoralis): 15 ug/g).
Physical properties about Azadirachtin are: (1)ACD/LogP: 1.753; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.75; (4)ACD/LogD (pH 7.4): 1.75; (5)ACD/BCF (pH 5.5): 12.66; (6)ACD/BCF (pH 7.4): 12.60; (7)ACD/KOC (pH 5.5): 214.10; (8)ACD/KOC (pH 7.4): 213.22; (9)#H bond acceptors: 16; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 13; (12)Index of Refraction: 1.623; (13)Molar Refractivity: 167.971 cm3; (14)Molar Volume: 476.224 cm3; (15)Polarizability: 66.589 10-24cm3; (16)Surface Tension: 70.1620025634766 dyne/cm; (17)Density: 1.513 g/cm3; (18)Flash Point: 244.841 °C; (19)Enthalpy of Vaporization: 131.312 kJ/mol; (20)Boiling Point: 792.413 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C
You can still convert the following datas into molecular structure:
(1)InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20?,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1;
(2)InChIKey=FTNJWQUOZFUQQJ-KEGXRQICSA-N;
(3)SmilesC1[C@H]([C@]2(C(=O)OC)[C@H]3[C@@]4(CO[C@@]([C@H]4[C@]([C@@H]([C@@H]3OC2)O)(C)[C@@]23O[C@]2([C@@H]2[C@@]4([C@H](O[C@@H]3C2)OC=C4)O)C)(C(OC)=O)O)[C@H]1OC(=O)\C(C)=C\C)OC(=O)C