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Methyl sinapinate

CAT: 0926-FM67295-02Size: 2 gDry Ice: NoHazardous: No
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CAT#:0926-FM67295-02Size:2 g
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CAS Number
20733-94-2
Synonyms
Methyl 3,5-dimethoxy-4-hydroxycinnamate;3,5-Dimethoxy-4-hydroxycinnamic acid methyl ester
MDL Number
MFCD00210467
Smiles
COC1=CC (=CC (=C1O) OC) /C=C/C (=O) OC
Molecular Formula
C12H14O5
Molecular Weight
238.24 g/mol
Controlled
No

Chemical Information

Antithiamine factor

Methyl-sinapate is a hydroxycinnamic acid.

CAS Number20733-94-2
PubChem CID5321318
IUPAC Namemethyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Molecular FormulaC12H14O5
Molecular Weight238.24
XLogP1.8
Topological Polar Surface Area65
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count17
Formal Charge0
Complexity262
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC
InChI
InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+
InChIKey
JHLPYWLKSLVYOI-SNAWJCMRSA-N
Chemical Structure
2D Structure
2D structure of Antithiamine factor
CAS: 20733-94-2
CID: 5321318
Formula: C12H14O5
MW: 238.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight238.24
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass238.08412354
Monoisotopic Mass238.08412354
Topological Polar Surface Area65 Ų
Heavy Atom Count17
Formal Charge0
Complexity262
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

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