but-2-enedioic acid; tert-butyl(2-hydroxy-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propyl)amine

• ChemBase ID: 104712
• Molecular Formular: C17H28N4O7S
• Molecular Mass: 432.49182
• Monoisotopic Mass: 432.16787026
• SMILES: CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1.OC(=O)/C=C/C(=O)O
• Canonical SMILES: OC(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)
• InChIKey: WLRMANUAADYWEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-2-enedioic acid; tert-butyl(2-hydroxy-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propyl)amine
• IUPAC Traditional name: butenedioic acid timolol maleate
• Synonyms: S[-]-1-[t-Butylamino]-3-(4-morpholino-1,2,5-thiadiazol-3-yl)oxy]-2-propanol; TIMOLOL MALEATE SALT

Database IDs

• CAS Number: 26921-17-5
• EC Number: 248-111-5
• PubChem SID: 162091730
• PubChem CID: 6511583

CALCULATED PROPERTIES

• Acid pKa: 14.084203
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.86655
• LogD (pH = 7.4): -0.97262925
• Log P: 1.335706
• Molar Refractivity: 83.92 cm^3
• Polarizability: 31.508581 Å^3
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: UA8475000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02156923

Maleate Salt
A β-adrenergic antagonist.