(S)-(-)-2-isocyanatoglutaric acid diethyl ester

The CAS register number of 2-Isocyanatopentanedioic acid diethyl ester is 17046-23-0. It also can be called as diethyl 2-isocyanatopentanedioate and the systematic name about this chemical is diethyl N-(oxomethylidene)glutamate. The molecular formula about this chemical is C₁₀H₁₅NO₅ and the molecular weight is 229.23.

Physical properties about 2-Isocyanatopentanedioic acid diethyl ester are: (1)ACD/LogP: 2.78; (2)#H bond acceptors: 6; (3)#Freely Rotating Bonds: 9; (4)Polar Surface Area: 82.03 Å²; (5)Index of Refraction: 1.474; (6)Molar Refractivity: 56.64 cm³; (7)Molar Volume: 201.4 cm³; (8)Polarizability: 22.45x10^-24cm³; (9)Surface Tension: 38.1 dyne/cm; (10)Density: 1.13 g/cm³; (11)Flash Point: 114 °C; (12)Enthalpy of Vaporization: 52.86 kJ/mol; (13)Boiling Point: 289.3 °C at 760 mmHg; (14)Vapour Pressure: 0.00221 mmHg at 25 °C.

Uses of 2-Isocyanatopentanedioic acid diethyl ester: it can be used to produce 2-[3-(3-{4-[(2,4-diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-3-ethoxycarbonyl-propyl)-ureido]-pentanedioic acid diethyl ester with C₂₁H₂₇N₉O₃*2ClH. This reaction will need reagent of (i-Pr)₂NEt and solvent of dimethylformamide. The reaction time is 18 hours with reaction temperature of 20 - 25 °C. The yield is about 79%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)CCC(/N=C=O)C(=O)OCC
(2)InChI: InChI=1/C10H15NO5/c1-3-15-9(13)6-5-8(11-7-12)10(14)16-4-2/h8H,3-6H2,1-2H3
(3)InChIKey: TZTLQVZEVNEAQD-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C10H15NO5/c1-3-15-9(13)6-5-8(11-7-12)10(14)16-4-2/h8H,3-6H2,1-2H3
(5)Std. InChIKey: TZTLQVZEVNEAQD-UHFFFAOYSA-N