DEPHOSTATIN

The 1,4-Benzenediol,2-(methylnitrosoamino)- is an organic compound with the formula C₇H₈N₂O₃. The IUPAC name of this chemical is 2-[(Hydroxyamino)-methylamino]cyclohexa-2,5-diene-1,4-dione. With the CAS registry number 151606-30-3, it is also named as 1,4-Dihydroxy-N-methyl-N-nitroso aniline. Besides, it is light yellow solid, which should be stored at −20 °C.

Physical properties about 1,4-Benzenediol,2-(methylnitrosoamino)- 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; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 15.85; (7)ACD/KOC (pH 7.4): 15.8; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 49.85 Å²; (12)Index of Refraction: 1.613; (13)Molar Refractivity: 41.3 cm³; (14)Molar Volume: 118.6 cm³; (15)Polarizability: 16.37×10^-24 cm³; (16)Surface Tension: 62.9 dyne/cm; (17)Density: 1.41 g/cm³; (18)Flash Point: 135.8 °C; (19)Enthalpy of Vaporization: 62.76 kJ/mol; (20)Boiling Point: 300.9 °C at 760 mmHg; (21)Vapour Pressure: 0.000107 mmHg at 25 °C.

Preparation: this chemical can be prepared by C₁₉H₃₆N₂O₃Si₂. This reaction will need reagents HF; NaF, solvent tetrahydrofuran. The reaction time is 24 hours with reaction temperature of 25 °C. The yield is about 66%.

Uses of 1,4-Benzenediol,2-(methylnitrosoamino)-: it can be used to produce 4-Hydroxy-3-methylamino-cyclohex-2-enone. It will need reagent H₂, catalyst Pd/C and solvent ethanol with reaction time of 4 hours. The yield is about 100%.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C7H8N2O3/c1-9(8-12)6-4-5(10)2-3-7(6)11/h2-4,8,12H,1H3
(2)InChIKey: FGICTAQFCLUOBH-UHFFFAOYAZ
(3)Std. InChI: InChI=1S/C7H8N2O3/c1-9(8-12)6-4-5(10)2-3-7(6)11/h2-4,8,12H,1H3
(4)Std. InChIKey: FGICTAQFCLUOBH-UHFFFAOYSA-N