CAS No.118409-58-8,TYRPHOSTIN A25 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	118409-58-8
Name:	TYRPHOSTIN A25
Article Data:	3

Formula:	C₁₀H₆N₂O₃
Molecular Weight:	202.169
Synonyms:	Propanedinitrile,[(3,4,5-trihydroxyphenyl)methylene]- (9CI);2-(3,4,5-Trihydroxybenzylidine)malononitrile;NSC 676484;Tyrphostin 25;Tyrphostin AG 82;
Density:	1.569 g/cm³
Melting Point:	-220oC dec.
Boiling Point:	500.8 °C at 760 mmHg
Flash Point:	256.7 °C
Appearance:	Yellow green powder
PSA:	108.27000
LogP:	1.23396

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Specification

The Propanedinitrile,2-[(3,4,5-trihydroxyphenyl)methylene]-, with its CAS registry number 118409-58-8, has the systematic name of (3,4,5-trihydroxybenzylidene)propanedinitrile. With its molecular foumula of C₁₀H₆N₂O₃, it has the formula weight of 202.17. For being a kind of yellow green powder, its product categories are including Alcohol; All Inhibitors; Inhibitors; Tyrosine Kinase Inhibitors. 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-[(3,4,5-trihydroxyphenyl)methylene]- are as follows: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.54; (4)ACD/LogD (pH 7.4): 0.05; (5)ACD/BCF (pH 5.5): 1.5; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 46.12; (8)ACD/KOC (pH 7.4): 14.93; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 75.27 Å²; (13)Index of Refraction: 1.742; (14)Molar Refractivity: 52.09 cm³; (15)Molar Volume: 128.7 cm³; (16)Polarizability: 20.65×10^-24cm³; (17)Surface Tension: 100.6 dyne/cm; (18)Density: 1.569 g/cm³; (19)Flash Point: 256.7 °C; (20)Enthalpy of Vaporization: 79.87 kJ/mol; (21)Boiling Point: 500.8 °C at 760 mmHg; (22)Vapour Pressure: 1.18E-10 mmHg at 25°C; (23)Exact Mass: 202.037842; (24)MonoIsotopic Mass: 202.037842; (25)Topological Polar Surface Area:108; (26)Heavy Atom Count: 15; (27)Complexity: 329; (28)Covalently-Bonded Unit Count: 1; (29)Feature 3D Acceptor Count: 2; (30)Feature 3D Donor Count: 3; (31)Feature 3D Ring Count: 1.

The chemical could be produced through the following way: Malononitrile could react with 3,4,5-trihydroxy-benzaldehyde to produce propanedinitrile,2-[(3,4,5-trihydroxyphenyl)methylene]-. And this reaction needs 15 minutes with 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)c(O)c1
(2)InChI:InChI=1/C10H6N2O3/c11-4-7(5-12)1-6-2-8(13)10(15)9(14)3-6/h1-3,13-15H
(3)InChIKey:YZOFLYUAQDJWKV-UHFFFAOYAZ
(4)Std. InChI:InChI=1S/C10H6N2O3/c11-4-7(5-12)1-6-2-8(13)10(15)9(14)3-6/h1-3,13-15H
(5)Std. InChIKey:YZOFLYUAQDJWKV-UHFFFAOYSA-N