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trans-1,2-Diaminocyclohexane-N,N,N',N'-tetraacetic acid monohydrate

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Name

trans-1,2-Diaminocyclohexane-N,N,N',N'-tetraacetic acid monohydrate

EINECS 236-308-9
CAS No. 125572-95-4 Density N/A
PSA 164.91000 LogP -0.82430
Solubility Slightly soluble in water. Soluble in 1N sodium hydroxide and alkali solutions. Insoluble in most common organic solvents. Melting Point 213-216 ºC(lit.)
Formula C14H22N2O8.H2O Boiling Point 670.8 °C at 760 mmHg
Molecular Weight 364.35 Flash Point 359.5 °C
Transport Information N/A Appearance white fine crystalline powder
Safety 26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 125572-95-4 (TRANS-1,2-DIAMINOCYCLOHEXANE-N,N,N',N'-TETRAACETIC ACID MONOHYDRATE) Hazard Symbols IrritantXi
Synonyms

Glycine,N,N'-(1R,2R)-1,2-cyclohexanediylbis[N-(carboxymethyl)-, monohydrate, rel-(9CI);2,2',2'',2'''-[(1R,2R)-Cyclohexane-1,2-diyldinitrilo]tetraacetic acid hydrate;

 

trans-1,2-Diaminocyclohexane-N,N,N',N'-tetraacetic acid monohydrate Specification

The CAS registry number of Glycine,N,N'-(1R,2R)-1,2-cyclohexanediylbis[N-(carboxymethyl)-, hydrate (1:1), rel- is 125572-95-4. In addition, the molecular formula is C14H22N2O8.H2O and the molecular weight is 364.35. Its systematic name is 2,2',2'',2'''-[(1R,2R)-cyclohexane-1,2-diyldinitrilo]tetraacetic acid hydrate. What's more, it is a white fine crystalline powder and should be stored in a cool and dry place.

Physical properties about Glycine,N,N'-(1R,2R)-1,2-cyclohexanediylbis[N-(carboxymethyl)-, hydrate (1:1), rel- are: (1)ACD/LogP: 0.07; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4.87; (4)ACD/LogD (pH 7.4): -5.31; (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: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 111.68 Å2; (13)Flash Point: 359.5 °C; (14)Enthalpy of Vaporization: 107.45 kJ/mol; (15)Boiling Point: 670.8 °C at 760 mmHg; (16)Vapour Pressure: 9.77E-20 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of 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: O=C(O)CN([C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)O.O
(2)Std. InChI: InChI=1S/C14H22N2O8.H2O/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24;/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1H2/t9-,10-;/m1./s1
(3)Std. InChIKey: VASZYFIKPKYGNC-DHTOPLTISA-N

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