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  • 5-Isoxazolemethanol,3-bromo-a-[[(1,1-dimethylethyl)amino]methyl]
Name:5-Isoxazolemethanol,3-bromo-a-[[(1,1-dimethylethyl)amino]methyl]
CAS No:76596-57-1

PRODUCT DESCRIPTION

【Name】
5-Isoxazolemethanol,3-bromo-a-[[(1,1-dimethylethyl)amino]methyl]-
【Iupac name】
1-(3-bromo-1,2-oxazol-5-yl)-2-(tert-butylamino)ethanol
【CAS Registry number】
76596-57-1
【Synonyms】
Broxaterol
Z 1170
【EINECS(EC#)】
278-494-4
【Molecular Formula】
C9H15 Br N2 O2 (Products with the same molecular formula)
【Molecular Weight】
263.1316
【Inchi】
InChI=1/C9H15BrN2O2/c1-9(2,3)11-5-6(13)7-4-8(10)12-14-7/h4,6,11,13H,5H2,1-3H3
【Canonical SMILES】
CC(C)(C)NCC(C1=CC(=NO1)Br)O
【MOL File】
76596-57-1.mol

Chemical and Physical Properties

【Density】
1.402g/cm3
【Boiling Point】
370.5°C at 760 mmHg
【Refractive Index】
1.525
【Flash Point】
177.9°C
【Computed Properties】
Molecular Weight:263.1316 [g/mol]
Molecular Formula:C9H15BrN2O2
XLogP3-AA:1.1
H-Bond Donor:2
H-Bond Acceptor:4
Rotatable Bond Count:4
Exact Mass:262.03169
MonoIsotopic Mass:262.03169
Topological Polar Surface Area:58.3
Heavy Atom Count:14
Formal Charge:0
Complexity:184
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:2
Feature 3D Donor Count:2
Feature 3D Cation Count:1
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:1
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:27

Biomedical Effects and Toxicity

【Pharmacological Action】
- Drugs that selectively bind to and activate beta-adrenergic receptors.

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