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CAS No.: 144060-96-8
Name: Ethyl 2-(3-bromo-4-isobutoxyphenyl)- 4-methyl-5-thiazolecarboxylate
Article Data: 3
Molecular Structure:
Molecular Structure of 144060-96-8 (Ethyl 2-(3-bromo-4-isobutoxyphenyl)- 4-methyl-5-thiazolecarboxylate)
Formula: C17H20BrNO3S
Molecular Weight: 398.321
Synonyms: Ethyl2-(3-bromo-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate
EINECS: 1533716-785-6
Density: 1.335 g/cm3
Boiling Point: 476.5 °C at 760 mmHg
Flash Point: 242 °C
PSA: 76.66000
LogP: 5.09250
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The systematic name of Ethyl 2-(3-bromo-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate is ethyl 2-[3-bromo-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate. With the CAS registry number 144060-96-8, it is also named as 5-Thiazolecarboxylicacid, 2-[3-bromo-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl ester. The product's category is Pharmaceutical Intermediates. In addition, its molecular formula is C17H20BrNO3S and molecular weight is 398.31.

The other characteristics of Ethyl 2-(3-bromo-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate can be summarized as: (1)ACD/LogP: 6.56; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.56; (4)ACD/LogD (pH 7.4): 6.56; (5)ACD/BCF (pH 5.5): 56729.57; (6)ACD/BCF (pH 7.4): 56731.25; (7)ACD/KOC (pH 5.5): 87974.04; (8)ACD/KOC (pH 7.4): 87976.65; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 76.66 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 96.77 cm3; (15)Molar Volume: 298.1 cm3; (16)Polarizability: 38.36×10-24cm3; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.335 g/cm3; (19)Flash Point: 242 °C; (20)Enthalpy of Vaporization: 74.03 kJ/mol; (21)Boiling Point: 476.5 °C at 760 mmHg; (22)Vapour Pressure: 3.02E-09 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Brc1c(OCC(C)C)ccc(c1)c2nc(c(s2)C(=O)OCC)C
(2)InChI: InChI=1/C17H20BrNO3S/c1-5-21-17(20)15-11(4)19-16(23-15)12-6-7-14(13(18)8-12)22-9-10(2)3/h6-8,10H,5,9H2,1-4H3
(3)InChIKey: LTBYCVZIMRJPCD-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C17H20BrNO3S/c1-5-21-17(20)15-11(4)19-16(23-15)12-6-7-14(13(18)8-12)22-9-10(2)3/h6-8,10H,5,9H2,1-4H3
(5)Std. InChIKey: LTBYCVZIMRJPCD-UHFFFAOYSA-N