Acetatocobalamin
Grundinformationen
- CAS
22465-48-1- Standard-SMILES
C/C1=C2/[N-]C([C@H](CC(N)=O)[C@@]2(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]2[C@@H](O)[C@@H](n3cnc4cc(C)c(C)cc43)O[C@@H]2CO)[C@]2(C)N=C(/C(C)=C3N=C(/C=C4N=C1[C@@H](CCC(N)=O)C\4(C)C)[C@@H](CCC(N)=O)[C@]\3(C)CC(N)=O)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O.CC(=O)O.[Co+3].[OH-]- InChIKey
XVRCTDQUXAWPBW-FBTIOKFQSA-K- Summenformel
- C64H93CoN13O17P
- Durchschnittliche Molmasse
- 1.406,4 g/mol
- Monoisotopische Masse
- 1.405,588194
Überblick
See also: Hydroxocobalamin Acetate (annotation moved to) ... View More ...
Namen und Bezeichner
- Bevorzugter Name
- Acetatocobalamin
- IUPAC
- acetic acid;cobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-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-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate;hydroxide
- Lokaler Name
- Acetatocobalamin
- Englischer Name
- Hydroxocobalamin acetate
- Summenformel
- C64H91CoN13O16P-
- Molmasse
- 1388.39
Namen und Synonyme
Hydroxocobalamin acetate [JAN]ACETATOCOBALAMIN22465-48-1Co(Acetato-kappaO)cobinamide dihydrogen phosphate (ester), inner salt, 3'-ester with (5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole-kappaN3)Cobinamide, acetate (salt) hydroxide, dihydrogen phosphate (ester), inner salt, 3'-ester with 5,6-dimethyl-1-alpha-D-ribofuranosylbenzimidazoleCobinamide, Co(acetato-kappaO)-, dihydrogen phosphate (ester), inner salt, 3'-ester with (5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole-kappaN3)Cyanocobalamin ImpurityhydroxocobalamineacetatetwelvminfresminsNovidroxinacetato-cobalami
Weitere Namen anzeigen
VITAMIN B12A ACETATEDMACM-caged 8-Br-cGMPYDROXOCOBALAMIN ACETATE
Datenbank-Bezeichner
- CAS
22465-48-1- PubChem CID
- 91663261
- EC Number
- 245-019-7
Eigenschaften
Berechnete Struktureigenschaften
- Polarare Oberfläche (TPSA)
- 490 Ų
- H-Brücken-Donoren
- 11
- H-Brücken-Akzeptoren
- 22
- Frei drehbare Bindungen
- 16
- Schwere Atome
- 96
- Formalladung
- 0
- Komplexität
- 3.180
Physikochemische Eigenschaften
- Schmelzpunkt
- 3000 C · >3000C.
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Soluble in water. Some decomposition may occur on drying.
- Aggregatzustand
- Solid
- Farbe
- Dark Red
- Biologische Quelle
- synthetic (organic)
- Merck
- 14 · 14,4809
- Major Application
- pharmaceutical
- InChIKey
- QHSPIHUMLGFPKX-BANMRTGHNA-K
- LogP
- -2.812 · -2.812 (est)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 6.3% (5 of 79) of reports.
Warning
H351 (49.4%): Suspected of causing cancer [Warning Carcinogenicity]
P203, P260, P280, P318, P319, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 79 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesCarc. 2 (49.4%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 2936260000
- RTECS-Nr.
- GG3820000
- Toxizität
- mouse,LD50,intravenous,2gm/kg (2000mg/kg),Drugs in Japan Vol. 6, Pg. 622, 1982.
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Carc. 2
Chemie und Industrie
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