CID 5488668

Base Information

• Chemical Name: CID 5488668
• CAS No.: 58288-50-9
• Molecular Formula: C62H89 Co N13 O15 P . x Cl H
• Molecular Weight: 1382.82
• Hs Code.: 2936260000
• European Community (EC) Number: 261-200-3
• Mol file: 58288-50-9.mol

Synonyms:78091-12-0;Hydroxocobalamin hydrochloride;cobalt(3+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(5Z,10Z,14Z)-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-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate;hydroxide;hydrochloride;Cobinamide, Co-hydroxy-, f-(dihydrogen phosphate), inner salt, 3'-ester with (5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole-kappaN3), hydrochloride

Chemical Property of CID 5488668

Chemical Property:

• PSA: 453.44000
• LogP: 5.88100
• Storage Temp.: 2-8°C
• Solubility.: methanol: 10 mg/mL at 20 °C, clear, dark r
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 26
• Exact Mass: 1382.551567
• Heavy Atom Count: 93
• Complexity: 3140

Purity/Quality:

99% ^*data from raw suppliers

HydroxocobalaminHydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

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(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[OH-].Cl.[Co+3]
• Isomeric 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(=C\7/C(C(/C(=C/C8=N/C(=C(\C4=N5)/C)/C(C8(C)C)CCC(=O)N)/N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[OH-].Cl.[Co+3]
• Uses: Hydroxocobalamin Hydrochloride acts as a spin trap for radical polymerization in water when reduced with ascorbic acid. Vitamin B12 analogue.