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Sofalcone

CAT: 1299-RM-S233000-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-S233000-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
64506-49-6
Synonyms
2- (5- ((3-methylbut-2-en-1-yl) oxy) -2- (3- (4- ((3-methylbut-2-en-1-yl) oxy) phenyl) acryloyl) phenoxy) acetic acid
Molecular Formula
C27H30O6
Molecular Weight
450.53
Target Alternative Name
Sofalcone
Product Name Synonym
2- (5- ((3-methylbut-2-en-1-yl) oxy) -2- (3- (4- ((3-methylbut-2-en-1-yl) oxy) phenyl) acryloyl) phenoxy) acetic acid

Chemical Information

Sofalcone

Sofalcone is a member of the class of chalcones that is benzene in which the hydrogens at positions 1,2 and 5 are replaced by carboxymethoxy, (1E)-1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3-oxoprop-1-en-3-yl, and (3-methylbut-2-en-1-yl)oxy groups, respectively. It is a gastrointestinal drug currently used for treatment of gastritis and gastric ulcers in Japan and South Korea. It has a role as an antibacterial agent, an anti-ulcer drug, a gastrointestinal drug and a plant metabolite. It is a member of chalcones, a monocarboxylic acid and an aromatic ether.

CAS Number64506-49-6
PubChem CID5282219
IUPAC Name2-[5-(3-methylbut-2-enoxy)-2-[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
Molecular FormulaC27H30O6
Molecular Weight450.5
XLogP6.2
Topological Polar Surface Area82.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count33
Formal Charge0
Complexity706
SMILES
CC(=CCOC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)OCC=C(C)C)OCC(=O)O)C
InChI
InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+
InChIKey
GFWRVVCDTLRWPK-KPKJPENVSA-N
Chemical Structure
2D Structure
2D structure of Sofalcone
CAS: 64506-49-6
CID: 5282219
Formula: C27H30O6
MW: 450.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight450.5
XLogP36.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass450.20423867
Monoisotopic Mass450.20423867
Topological Polar Surface Area82.1 Ų
Heavy Atom Count33
Formal Charge0
Complexity706
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TRC-S675500-100MGSofalcone
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AR-S10575-01(Z) -Sofalcone
AR-S10578-01Sofalcone Metabolite
AR-S10576-01(E) -Sofalcone
A17641-200Sofalcone 200mg
A17641-100Sofalcone 100mg
HY-B2184SSofalcone-d4

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