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

• ChemBase ID: 171992
• Molecular Formular: C13H24N4O3S
• Molecular Mass: 316.41966
• Monoisotopic Mass: 316.15691165
• SMILES: c1(c(nsn1)OC(CNC(C)(C)C)CO)N1CCOCC1
• Canonical SMILES: OCC(Oc1nsnc1N1CCOCC1)CNC(C)(C)C
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butylamino)-2-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-1-ol
• IUPAC Traditional name: 3-(tert-butylamino)-2-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-1-ol
• Synonyms: 3-[(1,1-Dimethylethyl)amino]-2-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-1-propanol; Isotimolol

Database IDs

• CAS Number: 59697-06-2
• PubChem SID: 164227902
• PubChem CID: 12296653

CALCULATED PROPERTIES

• Acid pKa: 14.614904
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7712911
• LogD (pH = 7.4): -0.436509
• Log P: 1.335706
• Molar Refractivity: 83.92 cm^3
• Polarizability: 31.508707 Å^3
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I918000

An isomer of the antiarrhythmic, antiglaucoma agent Timolol (T443700).

REFERENCES

• Marini, R.D. et al.: Anal. Chim. Acta, 531, 131 (2005)