Products Categories
CAS No.: | 301836-41-9 |
---|---|
Name: | SB 431542 |
Molecular Structure: | |
Formula: | C22H16N4O3 |
Molecular Weight: | 384.39 |
Synonyms: | 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;Benzamide, 4-[4-(1,3-benzodioxol-5-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl]-;SB 431542; |
Density: | 1.373 g/cm3 |
Melting Point: | 214 °C(dec.) |
Boiling Point: | 662.4 °C at 760 mmHg |
Flash Point: | 354.4 °C |
Safety: | 22-24/25 |
PSA: | 103.12000 |
LogP: | 4.33360 |
The SB 431542, with the CAS registry number 301836-41-9, belongs to the product categories of Protein Kinase and Signalling. And the molecular formula of the chemical is C22H16N4O3. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.
The characteristics of SB 431542 are as followings: (1)ACD/LogP: 2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.64; (4)ACD/LogD (pH 7.4): 2.65; (5)ACD/BCF (pH 5.5): 58.87; (6)ACD/BCF (pH 7.4): 60.31; (7)ACD/KOC (pH 5.5): 636.45; (8)ACD/KOC (pH 7.4): 652.05; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 69.48 Å2; (13)Index of Refraction: 1.679; (14)Molar Refractivity: 105.73 cm3; (15)Molar Volume: 279.9 cm3; (16)Polarizability: 41.91×10-24cm3; (17)Surface Tension: 68.3 dyne/cm; (18)Density: 1.373 g/cm3; (19)Flash Point: 354.4 °C; (20)Enthalpy of Vaporization: 97.44 kJ/mol; (21)Boiling Point: 662.4 °C at 760 mmHg; (22)Vapour Pressure: 2.05E-17 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(N)c1ccc(cc1)c5nc(c2ccc3OCOc3c2)c(c4ncccc4)n5
(2)InChI: InChI=1/C22H16N4O3/c23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-11H,12H2,(H2,23,27)(H,25,26)
(3)InChIKey: FHYUGAJXYORMHI-UHFFFAOYAN