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| CAS No.: | 63245-28-3 |
|---|---|
| Name: | Etifenin |
| Molecular Structure: | |
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| Formula: | C16H22N2O5 |
| Molecular Weight: | 322.361 |
| Synonyms: | Diethyl-HIDA;EHIDA;Etifenin;N-(2,6-Diethylacetanilide)iminodiacetic acid; |
| EINECS: | 264-041-8 |
| Density: | 1.285 g/cm3 |
| Melting Point: | 187-190 °C |
| Boiling Point: | 582.5 °C at 760 mmHg |
| Flash Point: | 306.1 °C |
| Solubility: | SOLUBLE |
| Appearance: | white powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | R36/37/38 |
| Safety: | 24/25 |
| PSA: | 106.94000 |
| LogP: | 1.29410 |
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- Total:34 Page 1 of 1 1
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Specification
The Etifenin with the CAS number 63245-28-3 is also called Glycine,N-(carboxymethyl)-N-[2-[(2,6-diethylphenyl)amino]-2-oxoethyl]-. The IUPAC name is 2-[carboxymethyl-[2-(2,6-diethylanilino)-2-oxoethyl]amino]acetic acid. Its molecular formula is C16H22N2O5. The EINECS registry number is 264-041-8. This chemical belongs to the following product categories: (1)Analytical Chemistry; (2)Ligands for Pharmaceutical Research; (3)Radiopharmaceutical Chemistry (Chelating Reagents).
The properties of the chemical are: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.89; (4)ACD/LogD (pH 7.4): -2.09; (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: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 76.15Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 85 cm3; (15)Molar Volume: 250.6 cm3; (16)Polarizability: 33.69×10-24cm3; (17)Surface Tension: 58.2 dyne/cm; (18)Enthalpy of Vaporization: 91.59 kJ/mol; (19)Vapour Pressure: 2.08×10-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1c(cccc1CC)CC)CN(CC(=O)O)CC(=O)O
(2)InChI: InChI=1/C16H22N2O5/c1-3-11-6-5-7-12(4-2)16(11)17-13(19)8-18(9-14(20)21)10-15(22)23/h5-7H,3-4,8-10H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)
(3)InChIKey: WNIDXAKKFOKNEF-UHFFFAOYAP