Xamoterol(CAS No. 81801-12-9)

Xamoterol C16H25N3O5 (cas 81801-12-9) Molecular Structure

81801-12-9 Structure

Identification and Related Records

【Name】
Xamoterol
【CAS Registry number】
81801-12-9
【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(EC#)】
277-319-9
【Molecular Formula】
C16H25N3O5 (Products with the same molecular formula)
【Molecular Weight】
455.461
【Inchi】
InChI=1/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)
【Canonical SMILES】
C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O
【MOL File】
81801-12-9.mol

Chemical and Physical Properties

【Density】
1.265g/cm3
【Boiling Point】
651.4°C at 760 mmHg
【Refractive Index】
1.571
【Flash Point】
347.7°C
【Color/Form】
white
【Computed Properties】
Molecular Weight:339.3868 [g/mol]
Molecular Formula:C16H25N3O5
XLogP3-AA:-0.6
H-Bond Donor:4
H-Bond Acceptor:6
Rotatable Bond Count:8
Tautomer Count:4
Exact Mass:339.179421
MonoIsotopic Mass:339.179421
Topological Polar Surface Area:103
Heavy Atom Count:24
Formal Charge:0
Complexity:358
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:4
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:11.2
Conformer Sampling RMSD:1
CID Conformer Count:147

Safety and Handling

【Safety Statements 】
22-24/25

Biomedical Effects and Toxicity

【Pharmacological Action】
- Compounds that bind to and activate ADRENERGIC BETA-1 RECEPTORS.

Supplier Location

Top Suppliers

Zhejiang Kaili Industrial Co., Ltd.
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-571-85241926
SOGA ENTERPRISES ASIA GROUP
Country:ChinaChina
Business Type:Manufacturer
Telephone:+86-633-8332928
Tianjin Harmony Technology Development Co., Ltd.
Country:ChinaChina

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