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1227468-61-2 molecular structure
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2-{[(2S)-2-hydroxy-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propyl]amino}-2-methylpropan-1-ol

ChemBase ID: 171377
Molecular Formular: C13H24N4O4S
Molecular Mass: 332.41906
Monoisotopic Mass: 332.15182627
SMILES and InChIs

SMILES:
c1(c(nsn1)OC[C@H](CNC(CO)(C)C)O)N1CCOCC1
Canonical SMILES:
OCC(NC[C@@H](COc1nsnc1N1CCOCC1)O)(C)C
InChI:
InChI=1S/C13H24N4O4S/c1-13(2,9-18)14-7-10(19)8-21-12-11(15-22-16-12)17-3-5-20-6-4-17/h10,14,18-19H,3-9H2,1-2H3/t10-/m0/s1
InChIKey:
HYWLHKPDWVHAKZ-JTQLQIEISA-N

Cite this record

CBID:171377 http://www.chembase.cn/molecule-171377.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(2S)-2-hydroxy-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propyl]amino}-2-methylpropan-1-ol
IUPAC Traditional name
2-{[(2S)-2-hydroxy-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propyl]amino}-2-methylpropan-1-ol
Synonyms
2-[[(2S)-2-Hydroxy-3-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]propyl]amino]-2-methyl-1-propanol
(S)-(-)-Hydroxy Timolol
CAS Number
1227468-61-2
PubChem SID
164227287
PubChem CID
71749378

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H965200 external link Add to cart
PubChem 71749378 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 71749378 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.00604  H Acceptors
H Donor LogD (pH = 5.5) -2.8207312 
LogD (pH = 7.4) -1.4924917  Log P 0.28879598 
Molar Refractivity 85.4637 cm3 Polarizability 32.183414 Å3
Polar Surface Area 99.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H965200 external link
(S)-(-)-Hydroxy Timolol is a metabolite of the non-selective beta-adrenergic receptor blocker, Timolol (T443710).

REFERENCES

REFERENCES

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  • • Volotinen, M. et al.: Basic Clin. Pharmacol. Toxicol., 106, 302 (2010)
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PATENTS

PATENTS

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INTERNET

INTERNET

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