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Ablukast

CAT: 0127-BUP07843-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP07843-01Size:5 mg
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CAS Number
96566-25-5
Synonyms
Ro 23-3544
Purity
=98%
Smiles
CCCc1c(O)c(ccc1OCCCCCOc1cc2OC(CCc2cc1C(C)=O)C(O)=O)C(C)=O

Chemical Information

Ablukast

Ablukast is an aromatic ketone.

CAS Number96566-25-5
PubChem CID57109
IUPAC Name6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
Molecular FormulaC28H34O8
Molecular Weight498.6
XLogP5.5
Topological Polar Surface Area119
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count36
Formal Charge0
Complexity739
SMILES
CCCC1=C(C=CC(=C1O)C(=O)C)OCCCCCOC2=C(C=C3CCC(OC3=C2)C(=O)O)C(=O)C
InChI
InChI=1S/C28H34O8/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33)
InChIKey
FGGYJWZYDAROFF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ablukast
CAS: 96566-25-5
CID: 57109
Formula: C28H34O8
MW: 498.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight498.6
XLogP35.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass498.22536804
Monoisotopic Mass498.22536804
Topological Polar Surface Area119 Ų
Heavy Atom Count36
Formal Charge0
Complexity739
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

Alternative Products

CatalogName
T26519-01Ablukast

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