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3,4,5-Trimethoxy-trans-cinnamic acid

CAT: 0013-GTR19155574-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19155574-01Size:200 mg
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Description
3,4,5-Trimethoxy-trans-cinnamic acid is a natural product from the roots and rhizomes of Notopterygium incisum.
CAS Number
20329-98-0
Product Name Alternative
O-Methylsinapic acid | 3,4,5-Trimethoxyphenylacrylic acid
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 100 mg/mL (419.74 mM)
Smiles
COc1cc (/C=C/C (O) =O) cc (OC) c1OC
Molecular Formula
C12H14O5
Molecular Weight
238.24
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

3,4,5-Trimethoxycinnamic acid

3,4,5-trimethoxycinnamic acid is a methoxycinnamic acid with three methoxy substituents at the 3-, 4- and 5-positions. It has a role as an allergen. It is a conjugate acid of a 3,4,5-trimethoxycinnamate.

CAS Number20329-98-0
PubChem CID735755
IUPAC Name(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
Molecular FormulaC12H14O5
Molecular Weight238.24
XLogP1.4
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(=C1OC)OC)/C=C/C(=O)O
InChI
InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
InChIKey
YTFVRYKNXDADBI-SNAWJCMRSA-N
Chemical Structure
2D Structure
2D structure of 3,4,5-Trimethoxycinnamic acid
CAS: 20329-98-0
CID: 735755
Formula: C12H14O5
MW: 238.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight238.24
XLogP31.4
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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