CAS No.848133-74-4,2-PROPENOIC ACID, 3-[[4-(ACETYLAMINO)-3-ETHOXYPHENYL]AMINO]-2-CYANO-, ETHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	848133-74-4
Name:	2-PROPENOIC ACID, 3-[[4-(ACETYLAMINO)-3-ETHOXYPHENYL]AMINO]-2-CYANO-, ETHYL ESTER
Article Data:	5

Formula:	C₁₆H₁₉N₃O₄
Molecular Weight:	317.345
Synonyms:	3-(4-Acetamido-3-ethoxyanilino)-2-cyanopropenoicacid ethyl ester;Ethoxyphenyl]amino]-2-cyano-,ethyl ester;
Density:	1.243 g/cm³
Boiling Point:	496.1 °C at 760 mmHg
Flash Point:	253.8 °C
PSA:	100.45000
LogP:	2.57218

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Specification

The systematic name of 2-Propenoic acid,3-[[4-(acetylamino)-3-ethoxyphenyl]amino]-2-cyano-, ethyl ester is ethyl (2E)-3-{[4-(acetylamino)-3-ethoxyphenyl]amino}-2-cyanoprop-2-enoate. With the CAS registry number 848133-74-4, it is also named as 3-(4-Acetamido-3-ethoxyanilino)-2-cyanopropenoicacid ethyl ester. In addition, its molecular formula is C₁₆H₁₉N₃O₄ and its molecular weight is 317.34.

The other characteristics of 2-Propenoic acid,3-[[4-(acetylamino)-3-ethoxyphenyl]amino]-2-cyano-, ethyl ester can be summarized as: (1)ACD/LogP: 0.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.5; (4)ACD/LogD (pH 7.4): 0.5; (5)ACD/BCF (pH 5.5): 1.4; (6)ACD/BCF (pH 7.4): 1.4; (7)ACD/KOC (pH 5.5): 44.36; (8)ACD/KOC (pH 7.4): 44.38; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 82.87 Å²; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 86.19 cm³; (15)Molar Volume: 255.2 cm³; (16)Polarizability: 34.17×10^-24cm³; (17)Surface Tension: 50.8 dyne/cm; (18)Density: 1.243 g/cm³; (19)Flash Point: 253.8 °C; (20)Enthalpy of Vaporization: 76.38 kJ/mol; (21)Boiling Point: 496.1 °C at 760 mmHg; (22)Vapour Pressure: 5.56E-10 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: N#C/C(C(=O)OCC)=C\Nc1cc(OCC)c(cc1)NC(=O)C
(2)InChI: InChI=1/C16H19N3O4/c1-4-22-15-8-13(6-7-14(15)19-11(3)20)18-10-12(9-17)16(21)23-5-2/h6-8,10,18H,4-5H2,1-3H3,(H,19,20)/b12-10+
(3)InChIKey: STFJATKWKPLWME-ZRDIBKRKBN
(4)Std. InChI: InChI=1S/C16H19N3O4/c1-4-22-15-8-13(6-7-14(15)19-11(3)20)18-10-12(9-17)16(21)23-5-2/h6-8,10,18H,4-5H2,1-3H3,(H,19,20)/b12-10+
(5)Std. InChIKey: STFJATKWKPLWME-ZRDIBKRKSA-N