Aquocobalamin

Base Information

• Chemical Name: Aquocobalamin
• CAS No.: 13422-52-1
• Molecular Formula: C62H91CoN13O15P+2
• Molecular Weight: 1347.44
• European Community (EC) Number: 236-534-8
• Mol file: 13422-52-1.mol

Synonyms:aquacobalamin;aquocobalamin;aquocobalamin acetate;aquocobalamin chloride

Chemical Property of Aquocobalamin

Chemical Property:

• PSA: 492.92000
• LogP: 6.37440
• Storage Temp.: 2-8°C
• Solubility.: methanol: 10 mg/mL at 20 °C, clear, dark r
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 21
• Rotatable Bond Count: 26
• Exact Mass: 1363.577629
• Heavy Atom Count: 93
• Complexity: 3140

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(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.[OH-].[Co+3]
• Isomeric SMILES: CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC\4(C(C5C6(C(C(C(=N6)/C(=C\7/C(C(C(=N7)/C=C\8/C(C(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.[OH-].[Co+3]

Technology Process of Aquocobalamin

There total 1 articles about Aquocobalamin which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

methylcobalamin (13422-55-4) → aquo[Co(III)cobalamin] (13422-52-1)

Guidance literature:

In water; Electrolysis; electrolysis at 0.8 V at pH 7.2; not isolated, detected by UV and cyclic voltammetry;

DOI:10.1021/ic00139a062

Reference yield:

hydroxocobalamin acetate (13422-52-1) + phenoxyethyl bromide (589-10-6) → C70H99N13O16PCo + C70H97N13O15PCo

Guidance literature:

With phosphoric acid; zinc; In water; (Ar); addn. of Zn wool to soln. of cobalamin in 2% aq. H3PO4, 30 min, addn. of alkyl bromide, 4 min; filtration, neutralization, extg. excess alkyl bromide with CH2Cl2, desalting by chromy. on Amberlite XAD-2, sepg. diastereomers by flash chromy. on Amberlite XAD-2 (gradient of CH3CN in H2O);

upstream raw materials:

methylcobalamin

Refernces