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Castle's gastric factor
CAS: 68-19-9 | C63H88CoN14O14P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68-19-9
Molecular Formula:
C63H88CoN14O14P
Molecular Weight:
1355.388 g/mol
Names and Synonyms:
Castle's gastric factor
Synonym
Castle's extrinsic factor
Synonym
Castle's factor
Synonym
Optovite B12
Synonym
Eligen B12
Synonym
Apikobal
Synonym
Rubivamine
Synonym
Nascobal
Synonym
Rheumazin
Synonym
Regividerm cream
Synonym
Cromatonbic B12
Synonym
NSC 80365
Synonym
SMARTShot B12
Synonym
Cyomin
Synonym
Cyredin
Synonym
Bedodeka
Synonym
Crystamine
Synonym
Betalin 12 Crystalline
Synonym
Dicopac Kit
Synonym
Vitasprint B12
Synonym
Berubi
Synonym
Millevit
Synonym
Rubramin PC
Synonym
Antipernicin
Synonym
Berubigen
Synonym
Bedoz
Synonym
Behepan
Synonym
Docivit
Synonym
Hepavit
Synonym
Cobinamide, cyanide, dihydrogen phosphate (ester), inner salt, 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole
Synonym
Depinar
Synonym
Factor II
Synonym
CN-B12
Synonym
Cobalamin, cyano-5,6-dimethylbenzimidazole-
Synonym
Betolvex
Synonym
Vitamin B12 preparation
Synonym
5,6-Dimethylbenzimidazolyl-Co-cyanocobamide
Synonym
Cyano-5,6-dimethylbenzimidazolylcobamide
Synonym
Cobamide, cyano-5,6-dimethyl-1H-benzimidazole-
Synonym
1H-Benzimidazole, 5,6-dimethyl-1-(3-O-phosphono-α-D-ribofuranosyl)-, monoester with cobinamide cyanide, inner salt
Synonym
Cobamide, α-5,6-dimethyl-1H-benzimidazolyl-, cyanide
Synonym
Factor II (vitamin)
Synonym
Cykobemin
Synonym
Cobamin
Synonym
Cobalamin, cyano-
Synonym
Cobalamin, cyanide
Synonym
Vitral
Synonym
Vita-rubra
Synonym
Vitarubin
Synonym
Virubra
Synonym
Vibisone
Synonym
Vibalt
Synonym
B-Twelve Ora
Synonym
B-Twelve
Synonym
Rubrocitol
Synonym
Rubripca
Synonym
Rubramin
Synonym
Rubesol
Synonym
Rhodacryst
Synonym
Redisol
Synonym
Redamina
Synonym
Rebramin
Synonym
Poyamin
Synonym
Plecyamin
Synonym
Pernipuron
Synonym
Pernaevit
Synonym
Pernaemon
Synonym
Normocytin
Synonym
Nagravon
Synonym
Milbedoce
Synonym
Megalovel
Synonym
Macrabin
Synonym
LLD factor
Synonym
Lactobacillus lactis dorner factor
Synonym
Hepcovite
Synonym
Hepavis
Synonym
Hepagon
Synonym
Hemomin
Synonym
Hemo-b-doze
Synonym
Fresmin
Synonym
Extrinsic factor
Synonym
Vitamin B12
Synonym
Sytobex
Synonym
Vitamin B12
Synonym
Anacobin
Synonym
Betalin 12
Synonym
Betaline 12
Synonym
Byladoce
Synonym
Cobalin
Synonym
Cotel
Synonym
Covit
Synonym
Crystamin
Synonym
Cyano-B12
Synonym
Cyanocobalamin
Synonym
Cyanocobalamine
Synonym
Cycolamin
Synonym
Cykobeminet
Synonym
Cytacon
Synonym
Cytamen
Synonym
Cytobion
Synonym
5,6-Dimethylbenzimidazolyl cyanocobamide
Synonym
Dobetin
Synonym
Docemine
Synonym
Docibin
Synonym
Docigram
Synonym
Dodecabee
Synonym
Dodecavite
Synonym
Dodex
Synonym
Ducobee
Synonym
Duodecibin
Synonym
Embiol
Synonym
Emociclina
Synonym
Eritrone
Synonym
Erycytol
Synonym
Erythrotin
Synonym
Euhaemon
Synonym
Identifiers:
SMILES:
CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1C(O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(=N)O)[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]2CCC(=N)[O-].[C-]#N.[Co+3]
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 1355.39 g/mol | Legacy Database |
| cas-boiling-point | >300 °C None | Legacy Database |
| cas-canonical-smile | 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 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=FDJOLVPMNUYSCM-SYUKHSAKSA-L None | Legacy Database |
| cas-melting-point | >300 °C None | Legacy Database |
| cas-name | Vitamin B12 None | Legacy Database |
| LogP | 6.223230000000008 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 1355.388 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 1354.5674001259995 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 93 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 21 count | RDKit |
| Hydrogen Bond Donors | 15 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 26 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 503.5800000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 338.3267000000005 | RDKit |