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Tipelukast

CAT: 1596-AR-T02316-04Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-T02316-04Size:100 Units
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CAS Number
125961-82-2
Synonyms
4- (6-acetyl-3- (3- ((4-acetyl-3-hydroxy-2-propylphenyl) thio) propoxy) -2-propylphenoxy) butanoic acid; 4-[6-Acetyl-3-[3-[ (4-acetyl-3-hydroxy-2-propylphenyl) thio]propoxy]-2-propylphenoxy]-butanoic Acid; 4-[6-Acetyl-3-[3- (4-acetyl-3-hydroxy-2-propylphenylthio) propoxy]-2-propylphenoxy]butyric Acid; KCA 757; MN 001
Molecular Formula
C29H38O7S
Molecular Weight
530.69
API Name
Tipelukast

Chemical Information

4-(6-Acetyl-3-(3-(4-acetyl-3-hydroxy-2-propylphenylthio)propoxy)-2-propylphenoxy)butyric acid

Tipelukast is an aromatic ketone.

CAS Number125961-82-2
PubChem CID9893228
IUPAC Name4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid
Molecular FormulaC29H38O7S
Molecular Weight530.7
XLogP6.5
Topological Polar Surface Area135
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count17
Heavy Atom Count37
Formal Charge0
Complexity714
SMILES
CCCC1=C(C=CC(=C1OCCCC(=O)O)C(=O)C)OCCCSC2=C(C(=C(C=C2)C(=O)C)O)CCC
InChI
InChI=1S/C29H38O7S/c1-5-9-23-25(14-12-22(20(4)31)29(23)36-16-7-11-27(32)33)35-17-8-18-37-26-15-13-21(19(3)30)28(34)24(26)10-6-2/h12-15,34H,5-11,16-18H2,1-4H3,(H,32,33)
InChIKey
KPWYNAGOBXLMSE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(6-Acetyl-3-(3-(4-acetyl-3-hydroxy-2-propylphenylthio)propoxy)-2-propylphenoxy)butyric acid
CAS: 125961-82-2
CID: 9893228
Formula: C29H38O7S
MW: 530.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight530.7
XLogP36.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count17
Exact Mass530.23382472
Monoisotopic Mass530.23382472
Topological Polar Surface Area135 Ų
Heavy Atom Count37
Formal Charge0
Complexity714
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
467662-01Tipelukast
sc-472654Tipelukast-d6
HY-167643Hydroxy tipelukast
A21249-25Tipelukast 25mg
A21249-10Tipelukast 10mg
sc-488831Hydroxy tipelukast-d6
A21249-50Tipelukast 50mg
A21249-5Tipelukast 5mg
A21249-1Tipelukast 1mg
TRC-H965450-75MGHydroxy Tipelukast Sodium Salt

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