Propanenitrile,3-[(2-hydroxyethyl)[4-[2-[6-(methylsulfonyl)-2-benzothiazolyl]diazenyl]phenyl]amino]- (24170-48-7)

The Disperse Red 137, with the CAS registry number 24170-48-7 and EINECS registry number 246-057-7, has the systematic name of 3-[(2-hydroxyethyl)(4-{(E)-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]diazenyl}phenyl)amino]propanenitrile. The molecular formula of the chemical is C₁₉H₁₉N₅O₃S₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.84; (4)ACD/LogD (pH 7.4): 1.84; (5)ACD/BCF (pH 5.5): 14.8; (6)ACD/BCF (pH 7.4): 14.8; (7)ACD/KOC (pH 5.5): 239.48; (8)ACD/KOC (pH 7.4): 239.49; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 144.63 Å²; (13)Index of Refraction: 1.681; (14)Molar Refractivity: 115.72 cm³; (15)Molar Volume: 305.6 cm³; (16)Polarizability: 45.87×10^-24cm³; (17)Surface Tension: 60.6 dyne/cm; (18)Density: 1.4 g/cm³; (19)Flash Point: 398 °C; (20)Enthalpy of Vaporization: 112.49 kJ/mol; (21)Boiling Point: 734.5 °C at 760 mmHg; (22)Vapour Pressure: 1.2E-22 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#CCCN(c3ccc(/N=N/c1nc2ccc(cc2s1)S(=O)(=O)C)cc3)CCO
(2)InChI: InChI=1/C19H19N5O3S2/c1-29(26,27)16-7-8-17-18(13-16)28-19(21-17)23-22-14-3-5-15(6-4-14)24(11-12-25)10-2-9-20/h3-8,13,25H,2,10-12H2,1H3/b23-22+
(3)InChIKey: ZDFGMUPYJLPKGD-GHVJWSGMBV