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rac-Isotimolol

CAT: 0572-TRC-I918005-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I918005-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
59697-06-2
Synonyms
(2RS)-3-[(1,1-Dimethylethyl)-amino]-2-[[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-1-ol; 3-(tert-Butylamino)-2-(4-morpholino-1,2,5-thiadiazol-3-yloxy)propan-1-ol; Timolol Maleate Imp B (EP)
Hazard Statement
Harmful if swallowed
Smiles
CC(C)(C)NCC(CO)Oc1nsnc1N2CCOCC2
Molecular Formula
C13 H24 N4 O3 S
Molecular Weight
316.42
InChI
InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(9-18)20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3
Additionnal Information
IUPAC name: 3-(tert-butylamino)-2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-1-ol

Chemical Information

Isotimolol
CAS Number59697-06-2
PubChem CID12296653
IUPAC Name3-(tert-butylamino)-2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-1-ol
Molecular FormulaC13H24N4O3S
Molecular Weight316.42
XLogP1.8
Topological Polar Surface Area108
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count21
Formal Charge0
Complexity310
SMILES
CC(C)(C)NCC(CO)OC1=NSN=C1N2CCOCC2
InChI
InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(9-18)20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3
InChIKey
MAMSPDKEMJALRZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isotimolol
CAS: 59697-06-2
CID: 12296653
Formula: C13H24N4O3S
MW: 316.42
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight316.42
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass316.15691181
Monoisotopic Mass316.15691181
Topological Polar Surface Area108 Ų
Heavy Atom Count21
Formal Charge0
Complexity310
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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