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Chemical structure of Benzyl nicotinate

GC63815

Benzyl nicotinate

Also known as benzyl pyridine-3-carboxylate

Benzyl nicotinate, a vasodilator, is used as an active ingredient that causes hyperemia

ChemicalCAS94-44-0MW213.23FormulaC13H11NO2
CAS number
94-44-0
Molecular weight
213.23
Formula
C13H11NO2
Solubility
DMSO ： 100 mg/mL (468·98 mM; Need ultrasonic)
InChIKey
KVYGGMBOZFWZBQ-UHFFFAOYSA-N
Catalogue number
GC63815
Brand
GLPBIO
Computed properties PubChem CID 7191 · XLogP 2.4 · TPSA 39.2 Ų · H-bond donors 0
XLogP
2.4
TPSA
39.2 Ų
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
4
Heavy atoms
16

SMILES C1=CC=C(C=C1)COC(=O)C2=CN=CC=C2

Computed descriptors from PubChem (CID 7191), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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