Benzyl nicotinate - CAS 94-44-0
Catalog:
BB041316
Product Name:
Benzyl nicotinate
CAS:
94-44-0
Synonyms:
3-pyridinecarboxylic acid phenylmethyl ester
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BB041316
1 kg
$599
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IUPAC Name: benzyl pyridine-3-carboxylate
Description: Benzyl nicotinate is a metabolite of Nicotine, which is a potent parasympathomimetic stimulant.
Molecular Weight: 213.23
Molecular Formula: C13H11NO2
Canonical 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
InChI Key: KVYGGMBOZFWZBQ-UHFFFAOYSA-N
Boiling Point: 177 °C at 8 mmHg
Melting Point: 22-24 °C
Purity: 97 %
Density: 1.1165 g/cm3
Appearance: Colorless to yellow liquid or solid
MDL: MFCD00023584
LogP: 2.43860
GHS Hazard Statement: H315 (99.25%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement: P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362
Signal Word: Warning
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PMID Publication Date Title Journal
22175030 20120101 Current State-of-Art and New Trends on Lipid Nanoparticles (SLN and NLC) for Oral Drug Delivery Journal of drug delivery
21309573 20110309 Rhodium-catalyzed enantioselective addition of boronic acids to N-benzylnicotinate salts Journal of the American Chemical Society
21088453 20110101 Supplementation of flaxseed oil diminishes skin sensitivity and improves skin barrier function and condition Skin pharmacology and physiology
20426665 20100501 Effect of a topical vasodilator on tumor hypoxia and tumor oxygen guided radiotherapy using EPR oximetry Radiation research
20582189 20100101 Degradation kinetics of benzyl nicotinate in aqueous solution Indian journal of pharmaceutical sciences
Complexity: 224
Compound Is Canonicalized: Yes
Covalently-Bonded Unit Count: 1
Defined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Exact Mass: 213.078978594
Formal Charge: 0
Heavy Atom Count: 16
Hydrogen Bond Acceptor Count: 3
Hydrogen Bond Donor Count: 0
Isotope Atom Count: 0
Monoisotopic Mass: 213.078978594
Rotatable Bond Count: 4
Topological Polar Surface Area: 39.2 Å2
Undefined Atom Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
XLogP3: 2.4
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Related Functional Groups
Pyridines
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