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Hydroxocobalamin acetate

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Name

Hydroxocobalamin acetate

EINECS 245-019-7
CAS No. 22465-48-1 Density N/A
PSA 490.17000 LogP 6.62930
Solubility N/A Melting Point >3000C.
Formula C64H91CoN13O16P Boiling Point N/A
Molecular Weight 1388.39 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 22465-48-1 (HYDROXOCOBALAMIN ACETATE) Hazard Symbols N/A
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;

 

Hydroxocobalamin acetate 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.

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