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KW2449

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KW2449

EINECS
CAS No. 1000669-72-6 Density 1.281 g/cm3
Solubility Melting Point
Formula C20H20N4O Boiling Point 604.093 °C at 760 mmHg
Molecular Weight 332.405 Flash Point 319.144 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 1000669-72-6 (KW2449) Hazard Symbols
Synonyms

 

KW2449 Specification

The CAS register number of KW2449 is 1000669-72-6. The systematic name about this chemical is {4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl}(piperazin-1-yl)methanone. The molecular formula about this chemical is C20H20N4O and the molecular weight is 332.405.

Physical properties about KW2449 are: (1)ACD/LogP: 1.32; (2)ACD/LogD (pH 5.5): 1; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 15; (6)ACD/KOC (pH 5.5): 9; (7)ACD/KOC (pH 7.4): 219; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 61.02 Å2; (12)Index of Refraction: 1.723; (13)Molar Refractivity: 102.768 cm3; (14)Molar Volume: 259.434 cm3; (15)Polarizability: 40.74x10-24cm3; (16)Surface Tension: 64.717 dyne/cm; (17)Density: 1.281 g/cm3; (18)Flash Point: 319.144 °C; (19)Enthalpy of Vaporization: 89.841 kJ/mol; (20)Boiling Point: 604.093 °C at 760 mmHg. 

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c3ccc(\C=C\c2nnc1ccccc12)cc3)N4CCNCC4
(2)InChI: InChI=1/C20H20N4O/c25-20(24-13-11-21-12-14-24)16-8-5-15(6-9-16)7-10-19-17-3-1-2-4-18(17)22-23-19/h1-10,21H,11-14H2,(H,22,23)/b10-7+
(3)InChIKey: YYLKKYCXAOBSRM-JXMROGBWBA
(4)Std. InChI: InChI=1S/C20H20N4O/c25-20(24-13-11-21-12-14-24)16-8-5-15(6-9-16)7-10-19-17-3-1-2-4-18(17)22-23-19/h1-10,21H,11-14H2,(H,22,23)/b10-7+
(5)Std. InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N

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