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81801-12-9

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Basic Information
CAS No.: 81801-12-9
Name: XAMOTEROL HEMIFUMARATE
Article Data: 1
Molecular Structure:
Molecular Structure of 81801-12-9 (XAMOTEROL HEMIFUMARATE)
Formula: C16H25N3O5
Molecular Weight: 339.392
Synonyms: 4-Morpholinecarboxamide,N-[2-[[2-hydroxy- 3-(4-hydroxyphenoxy)propyl]amino]ethyl]-;N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide;Xamoterolum [Latin];(+-)-N-(2-((2-Hydroxy-3-(p-hydroxyphenoxy)propyl)amino)ethyl)-4-morpholinecarboxamide;Xamoterol [USAN:BAN:INN];4-Morpholinecarboxamide, N-(2-((2-hydroxy-3-(4-hydroxyphenoxy)propyl)amino)ethyl)-, (+-)-;
EINECS: 277-319-9
Density: 1.265 g/cm3
Boiling Point: 651.4 °C at 760 mmHg
Flash Point: 347.7 °C
Safety: 22-24/25
PSA: 177.89000
LogP: 0.19480
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Specification

The Xamoterol, with the CAS registry number 81801-12-9, is also known as (+-)-N-(2-((2-Hydroxy-3-(p-hydroxyphenoxy)propyl)amino)ethyl)-4-morpholinecarboxamide. This chemical's molecular formula is C16H25N3O5 and molecular weight is 339.39. What's more, its IUPAC name is N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide. It is a cardiac stimulant. It works by binding to the β1 adrenergic receptor.

Physical properties of Xamoterol are: (1)ACD/LogP: -0.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.2; (4)ACD/LogD (pH 7.4): -1.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1.11; (8)#H bond acceptors: 8; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 10; (11)Polar Surface Area: 63.71 Å2; (12)Index of Refraction: 1.571; (13)Molar Refractivity: 88.16 cm3; (14)Molar Volume: 268.1 cm3; (15)Polarizability: 34.95×10-24cm3; (16)Surface Tension: 56 dyne/cm; (17)Density: 1.265 g/cm3; (18)Flash Point: 347.7 °C; (19)Enthalpy of Vaporization: 100.87 kJ/mol; (20)Boiling Point: 651.4 °C at 760 mmHg; (21)Vapour Pressure: 7.41E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O
(2)InChI: InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)
(3)InChIKey: DXPOSRCHIDYWHW-UHFFFAOYSA-N