N-(2-CHLOROETHYL)-N'-(3-PYRIDINYL)UREA

The Urea,N-(2-chloroethyl)-N'-3-pyridinyl-, with CAS registry number 13908-58-2, has the systematic name of 1-(2-chloroethyl)-3-pyridin-3-ylurea. Besides this, it is also called N-(2-Chloroethyl)-N'-(3-Pyridinyl)urea. And the chemical formula of this chemical is C₈H₁₀ClN₃O.

Physical properties of Urea,N-(2-chloroethyl)-N'-3-pyridinyl-: (1)ACD/LogP: 0.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.57; (4)ACD/LogD (pH 7.4): 0.74; (5)ACD/BCF (pH 5.5): 1.45; (6)ACD/BCF (pH 7.4): 2.15; (7)ACD/KOC (pH 5.5): 40.54; (8)ACD/KOC (pH 7.4): 60.13; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 36.44 Å²; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 51.69 cm³; (15)Molar Volume: 152.4 cm³; (16)Polarizability: 20.49×10^-24cm³; (17)Surface Tension: 53 dyne/cm; (18)Density: 1.309 g/cm³; (19)Flash Point: 148.9 °C; (20)Enthalpy of Vaporization: 56.44 kJ/mol; (21)Boiling Point: 322.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000278 mmHg at 25°C.

Preparation: this chemical can be prepared by pyridin-3-ylamine and 1-chloro-2-isocyanato-ethane. This reaction will need reagent tetrahydrofuran. The reaction time is 1.5 hour(s). The yield is about 81%.

Uses of Urea,N-(2-chloroethyl)-N'-3-pyridinyl-: it can be used to produce 1-(2-chloro-ethyl)-1-nitroso-3-pyridin-3-yl-urea. This reaction will need reagent NaNO₂ and solvent formic acid. The reaction time is 0.5 hour(s) with reaction temperature of 0 - 5 ℃. The yield is about 49%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1cccnc1)NCCCl
(2)InChI: InChI=1/C8H10ClN3O/c9-3-5-11-8(13)12-7-2-1-4-10-6-7/h1-2,4,6H,3,5H2,(H2,11,12,13)
(3)InChIKey: GHKZUTAGOUFZGD-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C8H10ClN3O/c9-3-5-11-8(13)12-7-2-1-4-10-6-7/h1-2,4,6H,3,5H2,(H2,11,12,13)
(5)Std. InChIKey: GHKZUTAGOUFZGD-UHFFFAOYSA-N