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Acetatocobalamin

Acetatocobalamin structure

CAS No:
22465-48-1
Formula:
C64H91CoN13O16P
Chemical Name:
Acetatocobalamin
Synonyms:
Cobinamide,Co-(acetato-κO)-,dihydrogen phosphate (ester),inner salt,3′-ester with (5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole-κN3);Cobinamide,acetate (salt) hydroxide,dihydrogen phosphate (ester),inner salt,3′-ester with 5,6-dimethyl-1-α-D-ribofuranosylbenzimidazole;Cobalamin,acetato-;Cobinamide,acetate (salt) hydroxide,dihydrogen phosphate (ester),inner salt,3′-ester with 5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole;Cobinamide,acetate phosphate,3′-ester with 5,6-dimethyl-1-α-D-ribofuranosylbenzimidazole,inner salt;Acetatocobalamin;Hydroxycobalamine acetate;Hydroxocobalamin acetate;Fresmin S;Twelvmin;Novidroxin;Depo-gamma;19709-21-8;27901-02-6;62342-37-4
Categories:
Active Pharmaceutical Ingredients > Vitamins and Minerals Medicines

Description

Hydroxocobalamin acetate is an injectable naturally occurring form of vitamin B12 with a favorable adverse effect profile, used as a dietary supplement in the treatment of vitamin B12 deficiency including pernicious anemia[1][2].

Acetatocobalamin Basic Attributes

Molecular Weight：

1388.39000

Exact Mass：

1387.58000

EC Number：

245-019-7

DSSTox ID：

DTXSID8046901

HScode：

2936260000

Characteristics

PSA：

490.17000

XLogP3：

6.62930

Melting Point：

>300ºC.

Storage Conditions：

2-8ºC

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

RTECS Number：

GG3740000

Precautionary statement(s)：

P280

Hazard Statements：

H351

GHS Classification：

|Warning|H351 (52.05%): Suspected of causing cancer [Warning Carcinogenicity]|P201, P202, P260, P281, P308+P313, P314, P405, and P501|Aggregated GHS information provided by 78 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Acetatocobalamin Use and Manufacturing

Physiological analog of vitamin B12 where the CN group is replaced with OH. Exists in aqueous solution as an equilibrium mixture of the hydroxy isomer and the ionic aqua isomer (aquacobalamin). Precursor of the coenzymes methylcobalamin and cobamamide. Coordination Compound

Computed Properties

Molecular Weight:1389.4
Hydrogen Bond Donor Count:10
Hydrogen Bond Acceptor Count:21
Rotatable Bond Count:26
Exact Mass:1388.585454
Monoisotopic Mass:1388.585454
Topological Polar Surface Area:489
Heavy Atom Count:95
Complexity:3260
Defined Atom Stereocenter Count:13
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:3
Covalently-Bonded Unit Count:3
Compound Is Canonicalized:Yes

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