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318267-28-6

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Basic Information
CAS No.: 318267-28-6
Name: [4-[2-(Diethylamino)ethoxy]-3-iodophenyl][2-(1-hydroxybutyl)-3-benzofuranyl]-methanone
Molecular Structure:
Molecular Structure of 318267-28-6 ([4-[2-(Diethylamino)ethoxy]-3-iodophenyl][2-(1-hydroxybutyl)-3-benzofuranyl]-methanone)
Formula: C25H30INO4
Molecular Weight: 535.41
Synonyms: Amiodarone related compound A;methanone, [4-[2-(diethylamino)ethoxy]-3-iodophenyl][2-(1-hydroxybutyl)-3-benzofuranyl]-;
Density: 1.392 g/cm3
Boiling Point: 617.9 °C at 760 mmHg
Flash Point: 327.5 °C
PSA: 62.91000
LogP: 5.82250
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  • Methanone,[4-[2-(diethylamino)ethoxy]-3-iodophenyl][2-(1-hydroxybutyl)-3-benzofuranyl]-

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    318267-28-6

    Methanone,[4-[2-(diethylamino)ethoxy]-3-iodophenyl][2-(1-hydroxybutyl)-3-benzofuranyl]-

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Specification

The [4-[2-(Diethylamino)ethoxy]-3-iodophenyl][2-(1-hydroxybutyl)-3-benzofuranyl]-methanone, with the cas registry number 318267-28-6, has the systematic name of methanone, [4-[2-(diethylamino)ethoxy]-3-iodophenyl][2-(1-hydroxybutyl)-3-benzofuranyl]-. Its product category belongs to Amiodarone, and the molecular fomula of the chemical is C25H30INO4.

The characteristics of this chemical are as followings: (1)ACD/LogP: 6.18; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.13; (4)ACD/LogD (pH 7.4): 4.14; (5)ACD/BCF (pH 5.5): 26.14; (6)ACD/BCF (pH 7.4): 265.11; (7)ACD/KOC (pH 5.5): 49.04; (8)ACD/KOC (pH 7.4): 497.31; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 62.91 Å2; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 133.01 cm3; (15)Molar Volume: 384.4 cm3; (16)Polarizability: 52.73×10-24cm3; (17)Surface Tension: 48.2 dyne/cm; (18)Density: 1.392 g/cm3; (19)Flash Point: 327.5 °C; (20)Enthalpy of Vaporization: 96.32 kJ/mol; (21)Boiling Point: 617.9 °C at 760 mmHg; (22)Vapour Pressure: 3.98E-16 mmHg at 25°C.
 
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCCC(c1c(c2ccccc2o1)C(=O)c3ccc(c(c3)I)OCCN(CC)CC)O
(2)InChI: InChI=1/C25H30INO4/c1-4-9-20(28)25-23(18-10-7-8-11-21(18)31-25)24(29)17-12-13-22(19(26)16-17)30-15-14-27(5-2)6-3/h7-8,10-13,16,20,28H,4-6,9,14-15H2,1-3H3
(3)InChIKey: XNVPIWRTXNMTCA-UHFFFAOYAQ