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Benzyl nicotinate

CAT: 0013-GTR19167459-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19167459-01Size:5 g
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Description
Benzyl nicotinate
CAS Number
94-44-0
Product Name Alternative
Inhibitor, hyperemia, GPR109, liposomes, inhibit, Benzyl nicotinate, Pycaril, Rubriment, vasodilator
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Purity
98.22% (May vary between batches)
Solubility
DMSO:25 mg/mL (117.24 mM)
Smiles
O=C (OCc1ccccc1) c1cccnc1
Molecular Formula
C13H11NO2
Molecular Weight
213.23
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Benzyl Nicotinate

Benzyl nicotinate is a benzyl ester resulting from the formal condensation of the carboxy group of nicotinic acid with benzyl alcohol. It has been used as a rubefacient. It has a role as a vasodilator agent. It is functionally related to a nicotinic acid.

CAS Number94-44-0
PubChem CID7191
IUPAC Namebenzyl pyridine-3-carboxylate
Molecular FormulaC13H11NO2
Molecular Weight213.23
XLogP2.4
Topological Polar Surface Area39.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count16
Formal Charge0
Complexity224
SMILES
C1=CC=C(C=C1)COC(=O)C2=CN=CC=C2
InChI
InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKey
KVYGGMBOZFWZBQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzyl Nicotinate
CAS: 94-44-0
CID: 7191
Formula: C13H11NO2
MW: 213.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight213.23
XLogP32.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass213.078978594
Monoisotopic Mass213.078978594
Topological Polar Surface Area39.2 Ų
Heavy Atom Count16
Formal Charge0
Complexity224
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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