Vitamin B12

CAS Registry Number®

68-19-9
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CAS Name

Vitamin B12

Molecular Formula

C63H88CoN14O14P

Cite this Page

Vitamin B12.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=68-19-9 (retrieved 2024-07-12) (CAS RN: 68-19-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Boiling Point (1)

    >300 °C
  • Melting Point (2)

    >300 °C

Source(s)

  • (1) Hazardous Substances Data Bank data were obtained from the National Library of Medicine (US)
  • (2) PhysProp data were obtained from Syracuse Research Corporation of Syracuse, New York (US)

Other Names and Identifiers

InChI

InChI=1S/C62H90N13O14P.CN.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;1-2;/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);;/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52?,53-,56-,57+,59-,60+,61+,62+;;/m1../s1

InChIKey

InChIKey=FDJOLVPMNUYSCM-SYUKHSAKSA-L

SMILES

[C-](#N)[Co+3]1234[N]=5[C@@]6(C)[C@@]7([N-]1C([C@@](C)([C@H]7CC(N)=O)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]8C(O)([C@@H](N9C=[N]2C=%10C9=CC(C)=C(C)C%10)O[C@@H]8CO)[H])=C(C)C%11=[N]3C(=CC%12=[N]4C(=C(C)C5[C@@H](CCC(N)=O)[C@@]6(CC(N)=O)C)[C@](CC(N)=O)(C)[C@@H]%12CCC(N)=O)C(C)(C)[C@@H]%11CCC(N)=O)[H]

Canonical SMILES

N#[C-][Co+3]1234[N]5=CN(C=6C=C(C(=CC65)C)C)C7OC(CO)C(OP(=O)([O-])OC(C)CNC(=O)CCC8(C9=C(C%10=[N]4C(=CC%11=[N]3C(=C(C%12=[N]2C(C)(C([N-]91)C8CC(=O)N)C(C)(CC(=O)N)C%12CCC(=O)N)C)C(C)(CC(=O)N)C%11CCC(=O)N)C(C)(C)C%10CCC(=O)N)C)C)C7O

Other Names for this Substance

  • Vitamin B12
  • Anacobin
  • Betalin 12
  • Betaline 12
  • Byladoce

Deleted or Replaced CAS Registry Numbers

8023-26-5, 8039-03-0, 11037-08-4, 24436-34-8