4,5-Pyrimidinediamine,6-chloro- (4316-98-7)

The 6-Chloropyrimidine-4,5-diamine is an organic compound with the formula C₄H₅ClN₄. The IUPAC name of this chemical is 6-chloropyrimidine-4,5-diamine. With the CAS registry number 4316-98-7, it is also named as 4,5-pyrimidinediamine, 6-chloro-. The product's category is Pyrimidine.

Physical properties about 6-Chloropyrimidine-4,5-diamine are: (1)ACD/LogP: 0.33; (2)ACD/LogD (pH 5.5): 0.33; (3)ACD/LogD (pH 7.4): 0.33; (4)ACD/BCF (pH 5.5): 1.05; (5)ACD/BCF (pH 7.4): 1.05; (6)ACD/KOC (pH 5.5): 36.01; (7)ACD/KOC (pH 7.4): 36.04; (8)#H bond acceptors: 4; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 32.26 Å²; (12)Index of Refraction: 1.702; (13)Molar Refractivity: 35.8 cm³; (14)Molar Volume: 92.3 cm³; (15)Polarizability: 14.19×10^-24cm³; (16)Surface Tension: 88.1 dyne/cm; (17)Density: 1.564 g/cm³; (18)Flash Point: 157.4 °C; (19)Enthalpy of Vaporization: 57.99 kJ/mol; (20)Boiling Point: 336.7 °C at 760 mmHg; (21)Vapour Pressure: 0.00011 mmHg at 25°C.

Preparation: this chemical can be prepared by 6-chloro-5-nitro-pyrimidin-4-ylamine. This reaction will need SnCl₂*2H₂O and solvent ethanol. The reaction time is 1 hour by heating. The yield is about 67%.

Uses of 6-Chloropyrimidine-4,5-diamine: it can be used to produce 5-oxa-2,4,11-triaza-dibenzo[a,d]cyclohepten-1-ylamine at temperature of 110 - 120 °C. It will need reagent NaH and solvent dimethylformamide with reaction time of 4 hours. The yield is about 78%.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ncnc(N)c1N
(2)InChI: InChI=1/C4H5ClN4/c5-3-2(6)4(7)9-1-8-3/h1H,6H2,(H2,7,8,9)
(3)InChIKey: VNSFICAUILKARD-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C4H5ClN4/c5-3-2(6)4(7)9-1-8-3/h1H,6H2,(H2,7,8,9)
(5)Std. InChIKey: VNSFICAUILKARD-UHFFFAOYSA-N