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