CAS No.618061-76-0,(S)-diethyl 2-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahydrofuran-3-yloxy)quinazolin-6-ylamino)-2-oxoethylphosphonate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	618061-76-0
Name:	(S)-diethyl 2-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahydrofuran-3-yloxy)quinazolin-6-ylamino)-2-oxoethylphosphonate
Article Data:	6

Formula:	C₂₄H₂₇ClFN₄O₆P
Molecular Weight:	552.927
Synonyms:	Phosphonic acid, [2-[[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]amino]-2-oxoethyl]-, diethyl ester (9CI);
Density:	1.425 g/cm³
Boiling Point:	709.948 °C at 760 mmHg
Flash Point:	383.163 °C
PSA:	130.71000
LogP:	5.68420

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Specification

The P-[2-[[4-[(3-Chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]amino]-2-oxoethyl]phosphonic acid diethyl ester, with the CAS registry number 618061-76-0, is also known as Phosphonic acid, [2-[[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]amino]-2-oxoethyl]-, diethyl ester (9CI). This chemical's molecular formula is C₂₄H₂₇ClFN₄O₆P and molecular weight is 552.92. What's more, its systematic name is Diethyl [2-({4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydro-3-furanyloxy]-6-quinazolinyl}amino)-2-oxoethyl]phosphonate.

Physical properties of P-[2-[[4-[(3-Chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]amino]-2-oxoethyl]phosphonic acid diethyl ester are: (1)ACD/LogP: 2.688; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 2.50; (4)ACD/LogD (pH 7.4): 2.69; (5)ACD/BCF (pH 5.5): 41.98; (6)ACD/BCF (pH 7.4): 64.53; (7)ACD/KOC (pH 5.5): 446.11; (8)ACD/KOC (pH 7.4): 685.76; (9)#H bond acceptors: 10; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 130.71 Å²; (13)Index of Refraction: 1.628; (14)Molar Refractivity: 137.804 cm³; (15)Molar Volume: 387.991 cm³; (16)Polarizability: 54.63×10^-24cm³; (17)Surface Tension: 59.75 dyne/cm; (18)Density: 1.425 g/cm³; (19)Flash Point: 383.163 °C; (20)Enthalpy of Vaporization: 103.822 kJ/mol; (21)Boiling Point: 709.948 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=P(OCC)(OCC)CC(=O)Nc4cc2c(ncnc2Nc1ccc(F)c(Cl)c1)cc4O[C@H]3CCOC3
(2)Std. InChI: InChI=1S/C24H27ClFN4O6P/c1-3-34-37(32,35-4-2)13-23(31)30-21-10-17-20(11-22(21)36-16-7-8-33-12-16)27-14-28-24(17)29-15-5-6-19(26)18(25)9-15/h5-6,9-11,14,16H,3-4,7-8,12-13H2,1-2H3,(H,30,31)(H,27,28,29)/t16-/m0/s1
(3)Std. InChIKey: FNGRCLBEXKFSST-INIZCTEOSA-N