CAS No.127000-20-8,Gadobenate dimeglumine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	127000-20-8
Name:	Gadobenate dimeglumine

Formula:	C₂₂H₂₈GdN₃O₁₁·2C₇H₁₇NO₅
Molecular Weight:	1058.32
Synonyms:	Gadobenic acid;2-[2-[2-(Bis(carboxylatomethyl)amino)ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-phenylmethoxy-propanoate; gadolinium(+3) cation; hydrogen(+1) cation;Multihance multipack;Gadobenic acid dimeglumine salt;Gd-Bopta/dimeg;Gadolinate(2-), (4-carboxy-5,8,11-tris(carboxymethyl)-1-phenyl-2-oxa-5,8,11-triazatridecan-13-oato(5-)-N5,N8,N11,O4,O5,O8,O11,O13)-, dihydrogen, comp. with 1-deoxy-1-(methylamino)-D-glucitol (1:2);
EINECS:	1533716-785-6
Density:	d20 1.22
Melting Point:	124°
Boiling Point:	794.9 °C at 760 mmHg
Flash Point:	434.5 °C
PSA:	440.30000
LogP:	-11.03810

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Specification

The Gadobenate dimeglumine, with the CAS registry number 127000-20-8, is also known as 2-[2-[2-(Bis(carboxylatomethyl)amino)ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-phenylmethoxy-propanoate; gadolinium(+3) cation; hydrogen(+1) cation. This chemical's molecular formula is C₂₂H₂₈GdN₃O₁₁·2C₇H₁₇NO₅ and molecular weight is 1058.32. What's more, its systematic name is Gadolinate(2-), (4-carboxy-5,8,11-tris(carboxymethyl)-1-phenyl-2-oxa-5,8,11-triazatridecan-13-oato(5-)-N5,N8,N11,O4,O5,O8,O11,O13)-, dihydrogen, comp. with 1-deoxy-1-(methylamino)-D-glucitol (1:2). Its classification codes are: (1)Diagnostic aid; (2)Diagnostic aid [paramagnetic]; (3)Drug / Therapeutic Agent; (4)Paramagnetic.

Physical properties of Gadobenate dimeglumine are: (1)ACD/LogP: 2.422; (2)# of Rule of 5 Violations: 3; (3)#H bond acceptors: 14; (4)#H bond donors: 5; (5)#Freely Rotating Bonds: 20; (6)Polar Surface Area: 205.45 Å²; (7)Flash Point: 434.5 °C; (8)Enthalpy of Vaporization: 121.23 kJ/mol; (9)Boiling Point: 794.9 °C at 760 mmHg; (10)Vapour Pressure: 1.21E-26 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [H+].[H+].[Gd+3].[O-]C(=O)CN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)C(C([O-])=O)COCc1ccccc1.O[C@@H](CNC)[C@@H](O)[C@H](O)[C@H](O)CO.O[C@@H](CNC)[C@@H](O)[C@H](O)[C@H](O)CO(2)Std. InChI: InChI=1S/C22H31N3O11.2C7H17NO5.Gd/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1
(3)Std. InChIKey: OCDAWJYGVOLXGZ-VPVMAENOSA-K

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LDLo	intravenous	6349mg/kg (6349mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) CARDIAC: PULSE RATE KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED	Journal of Toxicological Sciences. Vol. 24(Suppl,
mouse	LD50	intravenous	> 10582mg/kg (10582mg/kg)		Drugs of the Future. Vol. 16, Pg. 1001, 1991.
rabbit	LD	intramuscular	> 500uL/kg (.5mL/kg)	BLOOD: HEMORRHAGE MUSCULOSKELETAL: OTHER CHANGES	Journal of Toxicological Sciences. Vol. 24(Suppl,
rat	LD50	intracrebral	265mg/kg (265mg/kg)	BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Journal of Toxicological Sciences. Vol. 24(Suppl,
rat	LD50	intravenous	6582mg/kg (6582mg/kg)	BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Journal of Toxicological Sciences. Vol. 24(Suppl,