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Name |
2-Propenoic acid,3-[[4-(acetylamino)-3-ethoxyphenyl]amino]-2-cyano-, ethyl ester |
EINECS | N/A |
CAS No. | 848133-74-4 | Density | 1.243 g/cm3 |
PSA | 100.45000 | LogP | 2.57218 |
Solubility | N/A | Melting Point |
N/A |
Formula | C16H19N3O4 | Boiling Point | 496.1 °C at 760 mmHg |
Molecular Weight | 317.345 | Flash Point | 253.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-(4-Acetamido-3-ethoxyanilino)-2-cyanopropenoicacid ethyl ester;Ethoxyphenyl]amino]-2-cyano-,ethyl ester; |
Article Data | 5 |
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