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CAS No.: | 39987-25-2 |
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Name: | DIMETHYL IMINODIACETATE HYDROCHLORIDE |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C6H12ClNO4 |
Molecular Weight: | 197.619 |
Synonyms: | Aceticacid, iminodi-, dimethyl ester, hydrochloride (6CI);Glycine, N-(2-methoxy-2-oxoethyl)-,methyl ester, hydrochloride (9CI);Dimethyl iminodiacetate hydrochloride;Iminodiacetic acid dimethyl ester hydrochloride;Dimethyl iminodiacetic acid hydrochloride; |
Melting Point: | ~170 °C (dec.) |
Boiling Point: | 210.3 °C at 760 mmHg |
Flash Point: | 81 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
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The Glycine,N-(2-methoxy-2-oxoethyl)-, methyl ester, hydrochloride (1:1), with the CAS registry number 39987-25-2, is also known as Methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate hydrochloride. It belongs to the product categories of C6 to C7; Carbonyl Compounds; Esters. This chemical's molecular formula is C6H12ClNO4 and molecular weight is 197.62. What's more, its systematic name is dimethyl 2,2'-iminodiacetate hydrochloride. It should be sealed and stored in a cool and dry place.
Physical properties of Glycine,N-(2-methoxy-2-oxoethyl)-, methyl ester, hydrochloride (1:1) are: (1)ACD/LogP: 0.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.24; (4)ACD/LogD (pH 7.4): 0.26; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 31.58; (8)ACD/KOC (pH 7.4): 32.97; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.84 Å2; (13)Flash Point: 81 °C; (14)Enthalpy of Vaporization: 44.66 kJ/mol; (15)Boiling Point: 210.3 °C at 760 mmHg; (16)Vapour Pressure: 0.194 mmHg at 25°C.
Preparation: this chemical can be prepared by azanediyl-bis-acetic acid and methanol by heating. This reaction will need reagent SOCl2 with the reaction time of 12 hours. The yield is about 98%.
Uses of Glycine,N-(2-methoxy-2-oxoethyl)-, methyl ester, hydrochloride (1:1): it can be used to produce (1H-benzimidazol-2-ylmethylimino)-di-acetic acid by heating. It will need reagent potassium carbonate and solvent ethyl acetate with the reaction time of 3 hours. The yield is about 53%.
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, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(OC)CNCC(=O)OC.Cl
(2)InChI: InChI=1/C6H11NO4.ClH/c1-10-5(8)3-7-4-6(9)11-2;/h7H,3-4H2,1-2H3;1H
(3)InChIKey: IIWYYIACSUPJCN-UHFFFAOYAI