CAS No.86050-77-3,Gadopentetate dimeglumine Suppliers,MSDS download

Products Categories

Pharmaceutical (112)
Others (42)
Organic Chemicals (25)
Materials (3)
Reagent (3)
(2)

Basic Information

Molecular Structure:
CAS No.:	86050-77-3
Name:	Gadopentetate dimeglumine

Formula:	C₂₈H₅₄GdN₅O₂₀
Molecular Weight:	938.00
Synonyms:	Ferucarbotran;Gadolinium diethylenetriamine pentaacetic acid;Acide gadopentetique [French];Magnevist (TN);Gadolinium dtpa;80529-93-7;Gadopentetate dimeglumine (USP);Resovist;Magnevist;Acidum gadopenteticum [Latin];diethylenetriaminepentaacetic acid dimeglumine salt gadolinium chelate;ZK 93035;SHL 451A;gadopentetic acid dimeglumine salt;Gadolinate(2-), (N,N-bis(2-(bis((carboxy-kappaO)methyl)amino-kappaN)ethyl)glycinato(5-)-kappaN,kappaO)-, dihydrogen;D-Glucitol,1-deoxy-1-(methylamino)-,[N,Nbis[ 2-[bis[(carboxy-kO)methyl]amino-kN]ethyl]- glycinato(5-)-kN,kO]gadolinate(2-) (2:1);
EINECS:	1308068-626-2
Appearance:	White powder,odourless
PSA:	431.07000
LogP:	-12.62350

Chemistry

Molecular Structure of Gadopentetate dimeglumine (CAS NO.86050-77-3):

IUPAC Name: 2-[Bis[2-[carboxymethyl-(2-oxido-2-oxoethyl)amino]ethyl]amino]acetate ; gadolinium(3+); (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
Canonical SMILES: CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.C(CN(CC(=O)O)CC(=O)[O-])N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-].[Gd+3]
Isomeric SMILES: CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C(CN(CC(=O)O)CC(=O)[O-])N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-].[Gd+3]
InChI: InChI=1S/C14H23N3O10.2C7H17NO5.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1
InChIKey: LGMLJQFQKXPRGA-VPVMAENOSA-K
Molecular Weight: 937.99986 [g/mol]
Molecular Formula: C₂₈H₅₄GdN₅O₂₀
H-Bond Donor: 14
H-Bond Acceptor: 25
Rotatable Bond Count: 25
Exact Mass: 938.260315
MonoIsotopic Mass: 938.260315
Topological Polar Surface Area: 431
Heavy Atom Count: 54
Formal Charge: 0
Complexity: 631
Classification Code: Diagnostic aid

Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	intravenous	4291mg/kg (4291mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Toxicology Letters. Vol. (Suppl), Pg. 254, 1992.
rat	LD50	intravenous	9411mg/kg (9411mg/kg)		AJR, American Journal of Roentgenology. Vol. 142, Pg. 619, 1984.
rat	LD50	parenteral	612gm/kg (612000mg/kg)		AJR, American Journal of Roentgenology. Vol. 142, Pg. 619, 1984.

Specification

Gadopentetate dimeglumine (CAS NO.86050-77-3), its Synonyms are Diethylenetriaminepentaacetic acid dimeglumine salt gadolinium chelate ; Dihydrogen (N,N-bis(2-(bis(carboxymethyl)amino)ethyl)glycinato(5-))gadolinate(2-), compound with 1-deoxy-1-(methylamino)-D-glucitol (1:2) ; Dimeglumine-gadolinium-dtpa ; Gadolinate(2-), (N,N-bis(2-(bis(carboxymethyl)amino)ethyl)glycinato(5-))-, dihydrogen, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:2) ; Gadolinium-DTPA-dimeglumine ; Magnevist ; Meglumine gadopentetate .