CAS No.80529-93-7,GADOPENTETIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	80529-93-7
Name:	GADOPENTETIC ACID

Formula:	C₁₄H₂₀GdN₃O₁₀
Molecular Weight:	547.577
Synonyms:	Gadolinate(2-),[N,N-bis[2-[bis(carboxymethyl)amino]ethyl]glycinato(5-)]-, dihydrogen;Gadolinate(2-), [N,N-bis[2-[bis[(carboxy-kO)methyl]amino-kN]ethyl]glycinato(5-)-kN,kO]-, dihydrogen (9CI);Glycine,N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-, gadolinium complex;(Diethylenetriaminepentaacetato)gadolinium;Gadopentetic acid;Gd-DTPA;
EINECS:	1592732-453-0
Melting Point:	129 °C (dec.)(lit.)
Boiling Point:	721.1 °C at 760 mmHg
Flash Point:	389.9 °C
Appearance:	White crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37/39
PSA:	204.71000
LogP:	-6.68870

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Specification

The Gadolinate(2-),[N,N-bis[2-[bis[(carboxy-kO)methyl]amino-kN]ethyl]glycinato(5-)-kN,kO]-, hydrogen (1:2), with CAS registry number 80529-93-7, has the systematic name of gadolinium hydrogen 2,2',2'',2''',2''''-(ethane-1,2-diylnitrilo)pentaacetate (1:2:1). Its classification code is Contrast media. And the chemical formula of this chemical is C₁₄H₂₀GdN₃O₁₀.

Physical properties of Gadolinate(2-),[N,N-bis[2-[bis[(carboxy-kO)methyl]amino-kN]ethyl]glycinato(5-)-kN,kO]-, hydrogen (1:2): (1)ACD/LogP: 0.05; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -5.72; (4)ACD/LogD (pH 7.4): -5.95; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 13; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 196.22 Å²; (13)Flash Point: 389.9 °C; (14)Enthalpy of Vaporization: 114.7 kJ/mol; (15)Boiling Point: 721.1 °C at 760 mmHg; (16)Vapour Pressure: 9.53E-23 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Gadolinate(2-),[N,N-bis[2-[bis[(carboxy-kO)methyl]amino-kN]ethyl]glycinato(5-)-kN,kO]-, hydrogen (1:2) irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: [H+].[H+].[Gd+3].[O-]C(=O)CN(CC([O-])=O)CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O
(2)InChI: InChI=1/C14H23N3O10.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;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);/q;+3/p-3
(3)InChIKey: IZOOGPBRAOKZFK-DFZHHIFOAP
(4)Std. InChI: InChI=1S/C14H23N3O10.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;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);/q;+3/p-3
(5)Std. InChIKey: IZOOGPBRAOKZFK-UHFFFAOYSA-K