Methylcobalamin hydrate
[CAS# 13497-85-3]

Identification

• Name: Methylcobalamin hydrate
• Synonyms: cobinamide; Diaquocobinamide
• Molecular Formula: C₄₈H₇₂CoN₁₁O₈
• Molecular Weight: 990.09
• CAS Registry Number: 13497-85-3
• SMILES: [Co+3].O=C(N)CCC5C/1=N\C(=C(/C4=N/C(C3[N-]C(=C(/C2=N/C(=C\1)C(C)(C)C2CCC(=O)N)C)C(C3CC(=O)N)(C)CCC(=O)NCC(O)C)(C)C(CC(=O)N)(C)C4CCC(=O)N)C)C5(C)CC(=O)N
• InChI: 1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+3/p-1
• InChIKey: FEESAGIUMZGLMF-UHFFFAOYSA-M

Properties

• Boiling point: 1228.4°C at 760 mmHg (Cal.)
• Flash point: 696.7°C (Cal.)
• Refractive index: (Cal.)