CAS No.12389-75-2,Sodium hydrogen ferric DTPA Suppliers

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Basic Information

Molecular Structure:
CAS No.:	12389-75-2
Name:	Sodium hydrogen ferric DTPA

Formula:	C₁₄H₁₉FeN₃NaO₁₀
Molecular Weight:	468.15
Synonyms:	Ferrate(2-),[N-[2-[bis[(carboxy-kO)methyl]amino-kN]ethyl]-N-[2-[[(carboxy-kO)methyl](carboxymethyl)amino-kN]ethyl]glycinato(5-)-kN,kO]-, sodium hydrogen,[PB-7-13-12564-(R,S)]-;Ferrate(2-), [rel-[N(R)]-N-[2-[bis[(carboxy-kO)methyl]amino-kN]ethyl]-N-[2-[(S)-[(carboxy-kO)methyl](carboxymethyl)amino-kN]ethyl]glycinato(5-)-kN,kO]-, sodium hydrogen, (PB-7-13-12564)- (9CI);Ferrate(2-), [N,N-bis[2-[bis(carboxymethyl)amino]ethyl]glycinato(5-)]-,sodium hydrogen, [PB-7-13-12564-(R,S)]-;Iron sodium DTPA;Sodium iron DTPA;Sprint 330;sodium;2-[2-[bis(2-oxido-2-oxoethyl)amino]ethyl-[2-[carboxymethyl-(2-oxido-2-oxoethyl)amino]ethyl]amino]acetate; iron(3+);
EINECS:	235-627-0
Density:	1.607[at 20℃]
Boiling Point:	721.1 °C at 760 mmHg
Flash Point:	389.9 °C
Solubility:	113g/L at 30℃
PSA:	166.05000
LogP:	-4.43940

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Specification

The Sodium hydrogen ferric DTPA, with the CAS registry number 12389-75-2 and EINECS registry number 235-627-0, has the systematic name of iron(3+) sodium [{2-[{2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino]ethyl}(carboxymethyl)amino]acetate (1:1:1). It belongs to the product category of Organometallics. And the molecular formula of the chemical is C₁₄H₁₉FeN₃NaO₁₀.

The characteristics of Sodium hydrogen ferric DTPA are as followings: (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: 185.22 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.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Fe+3].[Na+].[O-]C(=O)CN(CC([O-])=O)CCN(CCN(CC(=O)O)CC([O-])=O)CC([O-])=O
(2)InChI: InChI=1/C14H23N3O10.Fe.Na/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;+1/p-4
(3)InChIKey: UEHRTZASQAWUOJ-XBHQNQODAB