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| CAS No.: | 22465-48-1 |
|---|---|
| Name: | HYDROXOCOBALAMIN ACETATE |
| Molecular Structure: | |
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| Formula: | C64H91CoN13O16P |
| Molecular Weight: | 1388.39 |
| Synonyms: | Cobalamin,acetato- (6CI);Cobinamide, acetate (salt) hydroxide, dihydrogen phosphate(ester), inner salt, 3'-ester with 5,6-dimethyl-1-a-D-ribofuranosyl-1H-benzimidazole;Cobinamide, acetate(salt) hydroxide, dihydrogen phosphate (ester), inner salt, 3'-ester with 5,6-dimethyl-1-a-D-ribofuranosylbenzimidazole(8CI);Cobinamide, acetate phosphate, 3'-ester with 5,6-dimethyl-1-a-D-ribofuranosylbenzimidazole,inner salt (7CI);Acetatocobalamin;Depo-gamma;Fresmin S;Hydroxocobalaminacetate;Hydroxycobalamine acetate;Novidroxin;Twelvmin;Hydroxocobalamin acetate; |
| EINECS: | 245-019-7 |
| Melting Point: | >3000C. |
| PSA: | 490.17000 |
| LogP: | 6.62930 |
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Specification
The Hydroxocobalamin acetate with cas registry number of 22465-48-1 belongs to the following product categories: (1)Intermediates & Fine Chemicals; (2)Pharmaceuticals. It has the systematic name of Cobinamide, Co(acetato-kappaO)-, dihydrogen phosphate (ester), inner salt, 3'-ester with (5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole-kappaN3). Its EINECS registry number is 245-019-7. This chemical is a dark-red crystalline powder and should be stored at the temperature of 2-8°C.
Physical properties about this chemical are: (1)ACD/LogP: -2.81; (2)# of Rule of 5 Violations: 3; (3)#H bond acceptors: 27; (4)#H bond donors: 17; (5)#Freely Rotating Bonds: 28; (6)Polar Surface Area: 302.36 Å2.
Uses of Hydroxocobalamin acetate: it can be used as physiological analog of vitamin B12 where the CN group is replaced with OH and precursor of the coenzymes methylcobalamin and cobama. Besides, it exists in aqueous solution as an equilibrium mixture of the hydroxy isomer and the ionic aqua isomer (aquacobalamin).
You can still convert the following datas into molecular structure:
(1)SMILES: [Co+2].O=C(O)C.O=C(N)C[C@@]8(C=1\N=C(\C=C7/N=C(/C(=C3\[N-]C([C@@]2(/N=C(/C=1C)[C@@H](CCC(=O)N)[C@@]2(CC(=O)N)C)C)[C@H](CC(=O)N)[C@@]3(C)CCC(=O)NC[C@@H](OP([O-])(=O)O[C@@H]6[C@H](O[C@H](n5cnc4cc(c(cc45 )C)C)[C@@H]6O)CO)C)C)[C@@H](CCC(=O)N)C7(C)C)[C@H]8CCC(=O)N)C;
(2)InChI: InChI=1/C62H90N13O14P.C2H4O2.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2(3)4;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3,(H,3,4);/q;;+2/p-2/t31-,34+,35+,36+,37-,41+,52+,53+,56?,57-,59+,60-,61-,62-;;/m0../s1;
(3)InChIKey: QHSPIHUMLGFPKX-NHNHQCGSBN;
(4)Std. InChI: InChI=1S/C62H90N13O14P.C2H4O2.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2(3)4;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3,(H,3,4);/q;;+2/p-2/t31-,34+,35+,36+,37-,41+,52+,53+,56?,57-,59+,60-,61-,62-;;/m0../s1;
(5)Std. InChIKey: QHSPIHUMLGFPKX-PMEYKKDOSA-L
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 2gm/kg (2000mg/kg) | Drugs in Japan Vol. 6, Pg. 622, 1982. |