CAS No.355129-15-6,Eprotirome Suppliers

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Basic Information

Molecular Structure:
CAS No.:	355129-15-6
Name:	Eprotirome

Formula:	C₁₈H₁₇Br₂NO₅
Molecular Weight:	487.145
Synonyms:	KB 2115;N-[3,5-Dibromo-4-(4-hydroxy-3-isopropylphenoxy)phenyl]malonamic acid;Propanoic acid,3-[[3,5-dibromo-4-[4-hydroxy-3-(1-methylethyl)phenoxy]phenyl]amino]-3-oxo-;
Density:	1.709 g/cm³
Boiling Point:	596.315 °C at 760 mmHg
Flash Point:	314.44 °C
PSA:	95.86000
LogP:	5.31910

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Specification

1. Introduction of Eprotirome

The CAS register number of Eprotirome is 355129-15-6. It also can be called as N-[3,5-Dibromo-4-(4-hydroxy-3-isopropylphenoxy)phenyl]malonamic acid and the IUPAC name about this chemical is 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoic acid. This chemical is a thyromimetic.

2. Properties of Eprotirome

Physical properties about Eprotirome are: (1)ACD/LogP: 3.91; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 14; (5)ACD/BCF (pH 7.4): 2; (6)ACD/KOC (pH 5.5): 35; (7)ACD/KOC (pH 7.4): 5; (8)#H bond acceptors: 6; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 95.86Å²; (12)Index of Refraction: 1.655; (13)Molar Refractivity: 104.613 cm³; (14)Molar Volume: 285.107 cm³; (15)Polarizability: 41.472x10^-24cm³; (16)Surface Tension: 60.383 dyne/cm; (17)Enthalpy of Vaporization: 93.431 kJ/mol; (18)Boiling Point: 596.315 °C at 760 mmHg.

3. Structure Descriptors of Eprotirome

You could convert the following datas into the molecular structure:
(1)SMILES: Brc2cc(cc(Br)c2Oc1cc(c(O)cc1)C(C)C)NC(=O)CC(=O)O
(2)InChI: InChI=1/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)
(3)InChIKey: VPCSYAVXDAUHLT-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)
(5)Std. InChIKey: VPCSYAVXDAUHLT-UHFFFAOYSA-N