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155306-71-1

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Basic Information
CAS No.: 155306-71-1
Name: 10-(2-Benzothiazolyl)-2,3,6,7-tetrahydro-1,1,7,7-tetramethyl-1H,5H,11H-(1)benzopyropyrano(6,7-8-I,j)quinolizin-11-one
Article Data: 2
Molecular Structure:
Molecular Structure of 155306-71-1 (10-(2-Benzothiazolyl)-2,3,6,7-tetrahydro-1,1,7,7-tetramethyl-1H,5H,11H-(1)benzopyropyrano(6,7-8-I,j)quinolizin-11-one)
Formula: C26H26N2O2S
Molecular Weight: 430.571
Synonyms: 10-(2-Benzothiazolyl)-1,1,7,7-tetramethyl-2,3,6,7-tetrahydro-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizin-11-one;C 545T;Coumarin 545T;NKX 1595;10-(1,3-benzothiazol-2-yl)-1,1,7,7-tetramethyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one;
Density: 1.33 g/cm3
Melting Point: 230-232 °C
Boiling Point: 615.3 °C at 760 mmHg
Flash Point: 325.9 °C
Appearance: red crystalline solid
Safety: 22-24/25
PSA: 74.58000
LogP: 6.30370
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Specification

The 10-(2-Benzothiazolyl)-2,3,6,7-tetrahydro-1,1,7,7-tetramethyl-1H,5H,11H-(1)benzopyropyrano(6,7-8-I,j)quinolizin-11-one, with the CAS registry number 155306-71-1, has the systematic name of 10-(1,3-benzothiazol-2-yl)-1,1,7,7-tetramethyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one. It belongs to the categories of Electronic; Red Crystal Powder. And the molecular formula of the chemical is C26H26N2O2S. When you are dealing with the chemical, be cautious about it. You should not  to breathe dust and avoid contact with skin and eyes. 

The characteristics of this chemical are as followings: (1)ACD/LogP: 8.00; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.74; (4)ACD/LogD (pH 7.4): 7.99; (5)ACD/BCF (pH 5.5): 385763.69; (6)ACD/BCF (pH 7.4): 696660.81; (7)ACD/KOC (pH 5.5): 292433.28; (8)ACD/KOC (pH 7.4): 528112.94; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 70.67 Å2; (13)Index of Refraction: 1.696; (14)Molar Refractivity: 124.44 cm3; (15)Molar Volume: 323.3 cm3; (16)Polarizability: 49.33×10-24cm3; (17)Surface Tension: 64.4 dyne/cm; (18)Density: 1.33 g/cm3; (19)Flash Point: 325.9 °C; (20)Enthalpy of Vaporization: 91.28 kJ/mol; (21)Boiling Point: 615.3 °C at 760 mmHg; (22)Vapour Pressure: 4.51E-15 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C6Oc3c(cc1c2N(CCC1(C)C)CCC(c23)(C)C)\C=C6\c4nc5ccccc5s4
(2)InChI: InChI=1/C26H26N2O2S/c1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23/h5-8,13-14H,9-12H2,1-4H3
(3)InChIKey: MSDMPJCOOXURQD-UHFFFAOYAB