1-(Tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol

Base Information

• Chemical Name: 1-(Tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol
• CAS No.: 29023-48-1
• Deprecated CAS: 47148-57-2
• Molecular Formula: C13H24 N4 O3 S
• Molecular Weight: 316.425
• European Community (EC) Number: 249-374-9
• DSSTox Substance ID: DTXSID20860380
• Nikkaji Number: J286.503C,J365.266A,J24.629H
• Wikidata: Q106040898
• Metabolomics Workbench ID: 78514
• ChEMBL ID: CHEMBL173706
• Mol file: 29023-48-1.mol

Synonyms:racemic-Timolol;29023-48-1;1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol;(+-)-Timolol;1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;CHEBI:39465;EINECS 249-374-9;EINECS 256-299-5;(1)-1-(tert-Butylamino)-3-((4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl)oxy)propan-2-ol;1-(tert-Butylamino)-3-((4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl)oxy)propan-2-ol;2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-;Racemic timolol;(S)-Timolol;Arutimol;L-Timolol;C13-H24-N4-O3-S;1-(tert-butylamino)-3-[[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol;(+/-)-Timolol;47148-57-2;CHEMBL173706;SCHEMBL1587691;BDBM25767;BLJRIMJGRPQVNF-UHFFFAOYSA-;DTXSID20860380;BBL024494;STK087021;AKOS005393956;CCG-205263;SDCCGSBI-0051156.P002;NCGC00016798-04;2-Propanol, 1-((1,1-dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)-oxy)-, (+-)-;FT-0700860;EN300-296016;L000916;BRD-A31916785-103-01-0;tert -butylamino-3-(4-morpholino-1,2,5-thiadiazol-3-yloxy)propan-2-ol;(+-)-1-(tert-butylamino)-3-[[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-2-ol;(?)-3-[3-(tert-Butylamino)-2-hydroxypropoxy]-4-morpholino-1,2,5-thiadiazole;1-(tert-Butylamino)-3-([4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy)-2-propanol #;1-(tert-butylamino)-3-[(4-morpholino-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;tert-butyl(2-hydroxy-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propyl)amine;(+)-1-[(1,1-Dimethylethyl)amino]-3-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-2-propanol;1-[(1,1-Dimethylethyl)amino]-3-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-2-propanol;2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-, (.+-.)-

Chemical Property of 1-(Tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol

Chemical Property:

• Melting Point: 210-212°C
• Boiling Point: 487.2°Cat760mmHg
• PKA: 13.38±0.20(Predicted)
• Flash Point: 248.5°C
• PSA: 107.98000
• Density: 1.224g/cm³
• LogP: 0.95840
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 316.15691181
• Heavy Atom Count: 21
• Complexity: 310

Purity/Quality:

99% ^*data from raw suppliers

rac Timolol-d5 Maleate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O
• Uses: Antihypertensive; antiarrhythmic (class II); antianginal; antiglaucoma agent rac Timolol Maleate is an antihypertensive and antiarrhythmic. It can be used to treat hemangioma and vascular anomaly.

Technology Process of 1-(Tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol

There total 3 articles about 1-(Tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 35.0%

→ timolol (29023-48-1,47148-57-2)

Guidance literature:

Reference yield:

3-<3--N-tert-butylamino>-2-hydroxypropoxy>-4-morpholino-1,2,5-thiadiazole (99106-28-2) → formaldehyd (50-00-0,30525-89-4,61233-19-0) + acetic acid (64-19-7,77671-22-8) + timolol (29023-48-1,47148-57-2) + 3-tert-Butyl-5-(4-morpholin-4-yl-[1,2,5]thiadiazol-3-yloxymethyl)-oxazolidin-2-one

Guidance literature:

With phosphate buffer; water; at 37 ℃; Product distribution; pH 7.4, further reagents, half-lives;

DOI:10.1021/jm00397a008

Reference yield:

2-(4-morpholinyl)-2-(N,N-bis(trimethylsilyl)aminothio)iminoacetonitrile (895167-75-6) + 1-tert-butylamino-2,3-dihydroxypropane (22741-52-2) → timolol (29023-48-1,47148-57-2)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; tert-butylmethyl ether; at 20 ℃;

upstream raw materials:

3-<3--N-tert-butylamino>-2-hydroxypropoxy>-4-morpholino-1,2,5-thiadiazole

2-(4-morpholinyl)-2-(N,N-bis(trimethylsilyl)aminothio)iminoacetonitrile

1-tert-butylamino-2,3-dihydroxypropane

Downstream raw materials:

4-(chloromethyl)benzoic acid (S)-1-[(1,1-dimethylethyl)amino]-3-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-2-propanol ester

timolol

R-(+)-1-tert-butylamino-3-[(4-morpholino-1,2,5-thiadiazol-3-yl)oxy]-2-propanol

acetaldehyde

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