Hydroxocobalamin

Iupac Name：cobalt(2+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate;hydrate

CAS No.: 13422-51-0

Molecular Weight：1382.82

Modify Date.: 2022-12-12 16:06

Introduction: Vitamin (hematopoietic). View more+

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1. Names and Identifiers

1.1 Name: Hydroxocobalamin
1.2 Synonyms: alpha-(5,6-dimethylbenzimidazolyl)hydroxocobamide alphacobione alpharedisol axion axlon ciplaminh cobalex docclan docelan docevita duradoce EINECS 236-533-2 hydrovit hydroxycobalamin hydroxycobalamine MFCD00082532 ohb12 vibeden Vitamin B12a acetate vitaminb(sub12a)

1.3 CAS No.: 13422-51-0

1.4 CID: 24892771

1.5 EINECS(EC#): 236-533-2

1.6 Molecular Formula: C62H90ClCoN13O15P (isomer)

1.7 Inchi: InChI=1/C62H90N13O14P.Co.H2O/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);;1H2/q;+3;/p-3/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/s2

1.8 InChkey: YOZNUFWCRFCGIH-KXGDMNOYNA-K

1.9 Canonical Smiles: [H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)N3C=NC4=C3C=C(C)C(C)=C4)\C(N1[Co+]O)=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)/[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)\C(C)(C)[C@@H]1CCC(N)=O

1.10 Isomers Smiles: CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\4([C@H](C5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=N7)/C=C\8/C([C@@H](C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[Co+2]

2. Properties

2.1 Melting point: >300 °C

2.1 Precise Quality: 1345.57000

2.1 PSA: 484.10000

2.1 logP: 6.43870

2.1 Solubility: methanol: 10?mg/mL at?20?°C, clear, dark red

2.2 AnalyticLaboratory Methods: MICROBIOLOGICAL PROCEDURES USING TITRIMETRIC & TURBIDIMETRIC METHODS.

2.3 Appearance: dark red crystal or crystalline powder

2.4 Storage: 2-8°C

2.5 Color/Form: Dark red, orthorhombic needles or platelets from water and acetone
DARK RED CRYSTALS OR RED CRYSTALLINE POWDER

2.6 Odor: ODORLESS OR HAS NOT MORE THAN SLIGHT ACETONE; ODOR

2.7 PH: 2 IN 100 SOLN: BETWEEN 8 & 10

2.8 Water Solubility: methanol: 10?mg/mL at?20?°C, clear, dark red

2.9 Spectral Properties: Adsorption max (H2O): 279, 325, 359, 516, 537 NM (epsilon 19000, 11400, 20600, 8900, 9500).

2.10 Stability: Stable at normal temperatures and pressures.

2.11 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Definition: A form of vitamin B12.

3.2 Methods of Manufacturing: Preparaton: E.A. Kaczka et al US 2738301 (1956 to Merck & Co).

3.3 Usage: Vitamin (hematopoietic).

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: 36/37/38

4.1 Safety Statements: 26-36

4.1 Exposure Standards and Regulations: The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl hydroxocobalamin, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.

4.2 Octanol/Water Partition Coefficient: log Kow = 5.28 (est)

4.3 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

4.4 RIDADR: NONH for all modes of transport

4.4 Formulations/Preparations: Cyanokit (hydroxocobalamin for injection) 5 g for intravenous use
Parenteral: Injection: 1000 mcg/mL (Available by nonproprietary name).

4.5 WGK Germany: 3

4.5 RTECS: GG3820000

4.5 Safety: Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.

4.6 Specification: Hydroxocobalamin , its cas register number is 13422-51-0. It also can be called Vitamin B12b ; Ciplamin H ; and AlphaRedisol . It is a basic member of the cobalamin family of compounds, and is not a form normally found in the human body, but is easily converted in the body to usable coenzyme forms of B12. It is a term that refers to a group of compounds called cobalamins that are available in the human body in a variety of mostly interconvertible forms. Hydroxocobalamin (CAS NO.13422-51-0) is the form of B12 produced by many bacteria which are used to produce the vitamin commercially.

4.7 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	> 50mg/kg (50mg/kg)		Drugs in Japan Vol. -, Pg. 867, 1990.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. Synthesis Route

13422-51-0Total: 1 Synthesis Route

75642-83-0

821-09-0 72 Suppliers

13422-51-0 100 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 110, # 10 p. 3120 - 3126
Yield: null

7. Other Information

7.0 Uses: Hydroxocobalamin is an intermediate in the synthesis of Nitritocobalamin is a useful synthetic intermediate in the synthesis of Hydroxocobalamin Acetate; a 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. Vitamin (hematopoietic).

7.1 Originator: Alpha-Redisol,MSD,US,1962

7.2 Uses: Vitamin (hematopoietic).

7.3 Uses: Hydroxocobalamin is an intermediate in the synthesis of Nitritocobalamin(N490240) is a useful synthetic intermediate in the synthesis of Hydroxocobalamin Acetate (H826800); a 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. Vitamin (hematopoietic).

7.4 Definition: A form of vitamin B 12.

7.5 Manufacturing Process: A solution containing 26.3 mg of vitamin B12 in 15 ml of water was shaken with 78 mg of platinum oxide catalyst and hydrogen gas under substantially atmospheric pressure at 25°C for 20 hours. Hydrogen was absorbed. During the absorption of hydrogen the color of the solution changed from red to brown. The solution was separated from the catalyst and evaporated to dryness in vacuo. The residue was then dissolved in 1 ml of water and then diluted with about 6 ml of acetone.
After standing for several hours a small amount of precipitate (about 2 to 3 mg) was formed and was then separated from the solution. This solution was diluted with an additional 2 ml of acetone and again allowed to stand for several hours. During this time about 4 to 5 mg of noncrystalline precipitate formed. This solid was separated from the solution and an additional 2 ml of acetone was added to the solution. On standing, vitamin B12a began to crystallize in the form of red needles. After standing for 24 hours, the crystalline material was separated, yield 12 mg. By further dilution of the mother liquor with acetone additional crystalline precipitate formed (from US Patent 2,738,302).

7.6 Therapeutic Function: Hematopoietic vitamin

8. Computational chemical data

Molecular Weight: 1382.82g/mol
Molecular Formula: C₆₂H₉₀ClCoN₁₃O₁₅P
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 1346.574890
Monoisotopic Mass: 1346.574890
Complexity: 3150
Rotatable Bond Count: 26
Hydrogen Bond Donor Count: 10
Hydrogen Bond Acceptor Count: 20
Topological Polar Surface Area: 453
Heavy Atom Count: 92
Defined Atom Stereocenter Count: 13
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 3
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 3
CACTVS Substructure Key Fingerprint: AAADcfB//AIAAAAQAAAAAAAAAAAAAWLEiBAwAAAAAAAAAFgB8AAAHgAQCCAAD7zhngY30LfMFxCoQyVzdICCgC0xEqAB2KE4dJiLeLLAmZGeYAhvlgLbyCf8ucKfiAAAQAAQACAQAACAACAAQAAAAAAAAA==

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Hydroxocobalamin-Vitamin B12