6-[[[1-[2-(Azepan-1-yl)ethyl]-1H-1,2,3-triazol-4-yl]methyl]amino]-8-chloro-4-[(3-chloro-4-fluorophenyl)amino]quinoline-3-carbonitrile supplier

Name
8-Chloro-4-[(3-chloro-4-fluorophenyl)amino]-6-[[[1-[2-(hexahydro-1H-azepin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl]methyl]amino]-3-Quinolinecarbonitrile
EINECS
CAS No. 915365-57-0
Article Data2
CAS DataBase
Density 1.42 g/cm³
Solubility
Melting Point
Formula C₂₇H₂₇Cl₂FN₈
Boiling Point 729.961 °C at 760 mmHg
Molecular Weight 553.469
Flash Point 395.267 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 6-[({1-[2;6-[({1-[2;LogP
PSA 94.69000
LogP 6.45948

6-[[[1-[2-(Azepan-1-yl)ethyl]-1H-1,2,3-triazol-4-yl]methyl]amino]-8-chloro-4-[(3-chloro-4-fluorophenyl)amino]quinoline-3-carbonitrile Specification

The 6-[[[1-[2-(Azepan-1-yl)ethyl]-1H-1,2,3-triazol-4-yl]methyl]amino]-8-chloro-4-[(3-chloro-4-fluorophenyl)amino]quinoline-3-carbonitrile, with CAS registry number 915365-57-0, has the systematic name of 6-[({1-[2-(azepan-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}methyl)amino]-8-chloro-4-[(3-chloro-4-fluorophenyl)amino]quinoline-3-carbonitrile. And the chemical formula of this chemical is C₂₇H₂₇Cl₂FN_8.

Physical properties of 6-[[[1-[2-(Azepan-1-yl)ethyl]-1H-1,2,3-triazol-4-yl]methyl]amino]-8-chloro-4-[(3-chloro-4-fluorophenyl)amino]quinoline-3-carbonitrile: (1)ACD/LogP: 4.59; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 8; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 8; (6)Polar Surface Area: 94.69 Å²; (7)Index of Refraction: 1.692; (8)Molar Refractivity: 148.408 cm³; (9)Molar Volume: 387.432 cm³; (10)Polarizability: 58.833×10^-24cm³; (11)Surface Tension: 54.971 dyne/cm; (12)Enthalpy of Vaporization: 106.552 kJ/mol; (13)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1Cl)Nc2c3cc(cc(Cl)c3ncc2C#N)NCc4nnn(c4)CCN5CCCCCC5
(2)InChI: InChI=1/C27H27Cl2FN8/c28-23-12-19(5-6-25(23)30)34-26-18(14-31)15-33-27-22(26)11-20(13-24(27)29)32-16-21-17-38(36-35-21)10-9-37-7-3-1-2-4-8-37/h5-6,11-13,15,17,32H,1-4,7-10,16H2,(H,33,34)
(3)InChIKey: ZWFKJFUFYPOTKL-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C27H27Cl2FN8/c28-23-12-19(5-6-25(23)30)34-26-18(14-31)15-33-27-22(26)11-20(13-24(27)29)32-16-21-17-38(36-35-21)10-9-37-7-3-1-2-4-8-37/h5-6,11-13,15,17,32H,1-4,7-10,16H2,(H,33,34)
(5)Std. InChIKey: ZWFKJFUFYPOTKL-UHFFFAOYSA-N

Product Name

8-Chloro-4-[(3-chloro-4-fluorophenyl)amino]-6-[[[1-[2-(hexahydro-1H-azepin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl]methyl]amino]-3-Quinolinecarbonitrile

6-[[[1-[2-(Azepan-1-yl)ethyl]-1H-1,2,3-triazol-4-yl]methyl]amino]-8-chloro-4-[(3-chloro-4-fluorophenyl)amino]quinoline-3-carbonitrile Specification

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