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Flestolol Monosulfate Salt

CAT: 0572-TRC-F401260-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F401260-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
88844-73-9
Synonyms
Flestolol Monosulfate Salt
Hazard Statement
No Data Available
Smiles
CC(C)(CNC(=O)N)NCC(O)COC(=O)c1ccccc1F.OS(=O)(=O)O
Molecular Formula
C15 H22 F N3 O4 . H2 O4 S
Molecular Weight
425.43
InChI
InChI=1S/C15H22FN3O4.H2O4S/c1-15(2,9-18-14(17)22)19-7-10(20)8-23-13(21)11-5-3-4-6-12(11)16;1-5(2,3)4/h3-6,10,19-20H,7-9H2,1-2H3,(H3,17,18,22);(H2,1,2,3,4)
Additionnal Information
IUPAC name: [3-[[1-(carbamoylamino)-2-methylpropan-2-yl]amino]-2-hydroxypropyl] 2-fluorobenzoate;sulfuric acid
Shipping Conditions
Room Temperature

Chemical Information

Flestolol Sulfate

See also: Flestolol (has active moiety).

CAS Number88844-73-9
PubChem CID55884
IUPAC Name[3-[[1-(carbamoylamino)-2-methylpropan-2-yl]amino]-2-hydroxypropyl] 2-fluorobenzoate;sulfuric acid
Molecular FormulaC15H24FN3O8S
Molecular Weight425.4
Topological Polar Surface Area197
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count28
Formal Charge0
Complexity487
SMILES
CC(C)(CNC(=O)N)NCC(COC(=O)C1=CC=CC=C1F)O.OS(=O)(=O)O
InChI
InChI=1S/C15H22FN3O4.H2O4S/c1-15(2,9-18-14(17)22)19-7-10(20)8-23-13(21)11-5-3-4-6-12(11)16;1-5(2,3)4/h3-6,10,19-20H,7-9H2,1-2H3,(H3,17,18,22);(H2,1,2,3,4)
InChIKey
QLCLNERFMKNCBZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Flestolol Sulfate
CAS: 88844-73-9
CID: 55884
Formula: C15H24FN3O8S
MW: 425.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight425.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass425.12681407
Monoisotopic Mass425.12681407
Topological Polar Surface Area197 Ų
Heavy Atom Count28
Formal Charge0
Complexity487
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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