AG 18

The Propanedinitrile,2-[(3,4-dihydroxyphenyl)methylene]-, with its CAS registry number 118409-57-7, has the systematic name of (3,4-dihydroxybenzylidene)propanedinitrile. With its molecular foumula of C₁₀H₆N₂O₂, it has the formula weight of 186.17. For being a kind of yellow powder, it belongs to the product categories which include All Inhibitors; Inhibitors; Tyrosine Kinase Inhibitors; Protein Kinase; Intracellular Signaling. When store it, you should keep it sealed at 2-8 °C in the dry and well-ventilated place, and this chemical will not decompose if follow the using and storage specifications.

The characteristics of Propanedinitrile,2-[(3,4-dihydroxyphenyl)methylene]- are as follows: (1)ACD/LogP: 0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.98; (4)ACD/LogD (pH 7.4): 0.6; (5)ACD/BCF (pH 5.5): 3.24; (6)ACD/BCF (pH 7.4): 1.35; (7)ACD/KOC (pH 5.5): 80.4; (8)ACD/KOC (pH 7.4): 33.42; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 66.04 Ų; (13)Index of Refraction: 1.696; (14)Molar Refractivity: 50.2 cm³; (15)Molar Volume: 130.3 cm³; (16)Polarizability: 19.9×10^-24cm³; (17)Surface Tension: 82.4 dyne/cm; (18)Density: 1.428 g/cm³; (19)Flash Point: 208.5 °C; (20)Enthalpy of Vaporization: 70.13 kJ/mol; (21)Boiling Point: 421.1 °C at 760 mmHg; (22)Vapour Pressure: 1.09E-07 mmHg at 25°C; (23)Exact Mass: 186.042927; (24)MonoIsotopic Mass: 186.042927; (25)Topological Polar Surface Area: 88 (26)Heavy Atom Count: 14; (27)Complexity: 313.

The chemical could be produced through the following way: Malononitrile could react with 3,4-dihydroxy-benzaldehyde to produce Propanedinitrile,2-[(3,4-dihydroxyphenyl)methylene]-. And this reaction needs 15 minutes in the condition of heating.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:N#C/C(C#N)=C\c1cc(O)c(O)cc1
(2)InChI:InChI=1/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
(3)InChIKey:VTJXFTPMFYAJJU-UHFFFAOYAD