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26839-77-0 molecular structure
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(2Z)-but-2-enedioic acid; tert-butyl[(2R)-2-hydroxy-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propyl]amine

ChemBase ID: 178657
Molecular Formular: C17H28N4O7S
Molecular Mass: 432.49182
Monoisotopic Mass: 432.16787026
SMILES and InChIs

SMILES:
c1(c(nsn1)OC[C@@H](CNC(C)(C)C)O)N1CCOCC1.C(=C\C(=O)O)\C(=O)O
Canonical SMILES:
O[C@@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C.OC(=O)/C=C\C(=O)O
InChI:
InChI=1S/C13H24N4O3S.C4H4O4/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;5-3(6)1-2-4(7)8/h10,14,18H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10-;/m1./s1
InChIKey:
WLRMANUAADYWEA-ASSQPYIHSA-N

Cite this record

CBID:178657 http://www.chembase.cn/molecule-178657.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-but-2-enedioic acid; tert-butyl[(2R)-2-hydroxy-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propyl]amine
IUPAC Traditional name
(+)-timolol; maleic acid
Synonyms
(2R)-1-[(1,1-Dimethylethyl)amino]-3-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-2-propanol (2Z)-2-Butenedioate Salt
(R)-(+)-3-Morpholino-4-(3-tert-butylamino-2-hydroxypropoxy)-1,2,5-thiadiazole Hydrogen Maleate
(R)-(+)-Timolol Maleate
CAS Number
26839-77-0
PubChem SID
164234567
PubChem CID
5702122

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T443705 external link Add to cart
PubChem 5702122 external link
Data Source Data ID Price
TRC
T443705 external link Add to cart Please log in.
Data Source Data ID
PubChem 5702122 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.084203  H Acceptors
H Donor LogD (pH = 5.5) -1.86655 
LogD (pH = 7.4) -0.97262925  Log P 1.335706 
Molar Refractivity 83.92 cm3 Polarizability 31.508581 Å3
Polar Surface Area 79.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
White Solid expand Show data source
Melting Point
201-203°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T443705 external link
Antihypertensive; antiarrhythmic (class II); antianginal; antiglaucoma agent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Wasson, et al.: J. Med. Chem., 15, 651 (1972)
  • • Franciosa, et al.: Clin. Pharmacol. Ther., 13, 138 (1972)
  • • Heel, R.C., et al.: Drugs, 17, 38 (1972)
  • • Rofman, B.A., et al.: Hypertension, 2, 643 (1972)
  • • Mazzo, D.J., et al.: Anal. Profiles Drug Subs., 16, 641
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PATENTS

PATENTS

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INTERNET

INTERNET

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