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13422-55-4

Basic Information
CAS No.: 13422-55-4
Name: Mecobalamin
Molecular Structure:
Molecular Structure of 13422-55-4 (Mecobalamin)
Formula: C63H91CoN13O14P
Molecular Weight: 1344.38 .
Synonyms: Cobinamide,Co-methyl deriv., hydroxide, dihydrogen phosphate (ester), inner salt, 3'-esterwith 5,6-dimethyl-1-a-D-ribofuranosyl-1H-benzimidazole;Algobaz;Co-Methylcobalamin;Cobalamin, Co-methyl-;Hitocobamin M;MeCbl;Methycobal;Methyl cobalamine;Methyl vitamin B12;Methyl-5,6-dimethylbenzimidazolylcobalamin;Methyl-B12;Methylcob(III)alamin;Methylcobalamine;
EINECS: 236-535-3
Density:
Melting Point: >190°C (dec.)
Boiling Point:
Flash Point:
Solubility: Partially soluble in cold water, hot water.
Appearance: dark red crystalline powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 24/25-36-26
Transport Information:
PSA: 463.87000
LogP: 7.19930
Synthetic route
68-19-9

cyanocobalamin

25596-24-1

trimethyloxosulfonium bromide

Conditions
ConditionsYield
Stage #1: cyanocobalamin With sodium tetrahydroborate; cobalt(II) chloride In water; butanone at 30 - 50℃; for 1.66667 - 2.5h;
Stage #2: trimethyloxosulfonium bromide In water; butanone at 15 - 50℃;
85%
68-19-9

cyanocobalamin

25596-24-1

trimethyloxosulfonium bromide

B

75-18-3

dimethylsulfide

Conditions
ConditionsYield
With sodium tetrahydroborate; cobalt(II) chloride In water; butanone at 15 - 40℃;

cis-diamminediaquaplatinum(II) dinitrate

CoC19H6N4(CH3)(CH3)8(CH2CH2CONH2)3(CH2CONH2)3CH2CH2CONHCH2CH(CH3)O4PC5H6(OH)2OC7H3N2(CH3)2Pt(NH3)2OH2(2+)

Conditions
ConditionsYield
In water Kinetics; large excess of Pt-complex incubated at 50, and 80+/-0.5°C with cobalamin;
Downstream Products
13422-52-1
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Specification

The Mecobalamin, with the CAS registry number 13422-55-4,is also known as Methyl-5,6-dimethylbenzimidazolylcobalamin; Vitamin B12. It belongs to the product categories of Vitamins;Vitamin Ingredients. This chemical's molecular formula is C63H91CoN13O14P and molecular weight is 1344.38.Its EINECS number is 236-535-3. What's more,Its systematic name is Mecobalamin. It is a Dark Red Crystalline Powder which is one of the biologically active forms of vitamin B12. Differing only by the substitution of a methyl for the cyano group. Coenzyme required in the biosynthesis of methionine. Vitamin (hematopoietic).The Mecobalamin is irritating to eyes, respiratory system and skin. When you use it ,wear suitable protective clothing and avoid contact with skin and eyes.In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Physical properties about  Mecobalamin are: (1)#H bond acceptors:  27; (2)#H bond donors:  16; (3)#Freely Rotating Bonds:  29.

You can still convert the following datas into molecular structure:
(1)SMILES:Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)N6[Co+]C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O;
(2)Std. InChI:InChI=1S/C62H90N13O14P.CH3.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;;/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;/q;;+2/p-2/t31?,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1;
(3)Std. InChIKey:JEWJRMKHSMTXPP-WYVZQNDMSA-L.

Uses of Methylcobalamin:
Methylcobalamin is a cobalamin used in the treatment of peripheral neuropathy, diabetic neuropathy, and as a preliminary treatment for Amyotrophic lateral sclerosis. It is aslo used in treating diseases of vitamin B12 deficiency (such as pernicious anemia), or diseases of effective B12 deficiency, such as vitamin B12 metabolic pathway pathologies.

The toxicity data of  Mecobalamin are as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD intravenous > 200mg/kg (200mg/kg)   Kiso to Rinsho. Clinical Report. Vol. 22, Pg. 3939, 1988.
mouse LD50 intraperitoneal > 5gm/kg (5000mg/kg)   Kiso to Rinsho. Clinical Report. Vol. 4, Pg. 529, 1970.
mouse LD50 oral > 5gm/kg (5000mg/kg)   Kiso to Rinsho. Clinical Report. Vol. 4, Pg. 529, 1970.
mouse LD50 subcutaneous > 5gm/kg (5000mg/kg)   Kiso to Rinsho. Clinical Report. Vol. 4, Pg. 529, 1970.
rabbit LD50 intravenous > 75mg/kg (75mg/kg)   Kiso to Rinsho. Clinical Report. Vol. 4, Pg. 529, 1970.
rat LD50 intraperitoneal > 5gm/kg (5000mg/kg)   Kiso to Rinsho. Clinical Report. Vol. 4, Pg. 529, 1970.
rat LD50 oral > 5gm/kg (5000mg/kg)   Kiso to Rinsho. Clinical Report. Vol. 4, Pg. 529, 1970.
rat LD50 subcutaneous > 5gm/kg (5000mg/kg)   Kiso to Rinsho. Clinical Report. Vol. 4, Pg. 529, 1970.