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Chemical structure of p-Coumaric acid-d6

GC74239

p-Coumaric acid-d6

Also known as (E)-2,3-dideuterio-3-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)prop-2-enoic acid

p-Coumaric acid-d6 is the deuterium labeled p-Coumaric acid· p-Coumaric acid is the abundant isomer of cinnamic acid which has antitumor and anti-mutagenic activities

ChemicalCAS2708298-33-1MW170.19FormulaC9H2D6O3
CAS number
2708298-33-1
Molecular weight
170.19
Formula
C9H2D6O3
Solubility
DMSO : 100 mg/mL (587·58 mM; Need ultrasonic)
InChIKey
NGSWKAQJJWESNS-IMQXGSLKSA-N
Catalogue number
GC74239
Brand
GLPBIO
Computed properties PubChem CID 131708669 · XLogP 1.5 · TPSA 57.5 Ų · H-bond donors 2
XLogP
1.5
TPSA
57.5 Ų
H-bond donors
2
H-bond acceptors
3
Rotatable bonds
2
Heavy atoms
12

SMILES [2H]C1=C(C(=C(C(=C1/C(=C(\[2H])/C(=O)O)/[2H])[2H])[2H])O)[2H]

Computed descriptors from PubChem (CID 131708669), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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