ISONICOTINIC ACID ALLYL ESTER

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Product Information

Molecular Formula:
C9H9NO2
Molecular Weight:
163.17
Description
ISONICOTINIC ACID ALLYL ESTER is a biomedicine utilized in the pharmaceutical industry. It acts as a precursor in the synthesis of antitubercular drugs, particularly Isoniazid. This ester compound plays a crucial role in the drug development of tuberculosis, primarily by inhibiting the growth of Mycobacterium tuberculosis.
Synonyms
ISONICOTINIC ACID ALLYL ESTER; ALLYL 4-PYRIDINECARBOXYLATE; ALLYL ISONICOTINATE; 4-Pyridinecarboxylic Acid Allyl Ester
IUPAC Name
prop-2-enyl pyridine-4-carboxylate
Canonical SMILES
C=CCOC(=O)C1=CC=NC=C1
InChI
InChI=1S/C9H9NO2/c1-2-7-12-9(11)8-3-5-10-6-4-8/h2-6H,1,7H2
InChI Key
ORSMQFTVFDSEBA-UHFFFAOYSA-N
Boiling Point
106 °C/10 mmHg
Purity
>98.0%(GC)
Density
1.11
Appearance
Colorless to Light yellow to Light orange clear liquid
Refractive Index
1.51

Safety Information

Hazards
H315 H319
Precautionary Statement
P264 P280 P302 + P352 P337 + P313 P305 + P351 + P338 P362+P364 P332 + P313

Computed Properties

XLogP3
1.3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
Exact Mass
163.063328530 g/mol
Monoisotopic Mass
163.063328530 g/mol
Topological Polar Surface Area
39.2Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
162
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
US-2018138539-A1 Organic anolyte materials for flow batteries 2015-06-08
WO-2016200870-A1 Organic anolyte materials for flow batteries 2015-06-08
JP-2014189614-A Pigment composition and color filter 2013-03-27
EP-2649070-A1 Triazolopyridine compounds 2010-12-07
EP-2649070-B1 Triazolopyridine compounds 2010-12-07
US-2012142665-A1 Triazolopyridine compounds 2010-12-07
US-8349824-B2 Triazolopyridine compounds 2010-12-07
WO-2012076430-A1 Triazolopyridine compounds 2010-12-07
EP-1719768-B1 Novel benzothiazepine and benzothiepine compounds 2004-02-27
US-2007190041-A1 Novel benzothiazepine and bensothiepine compounds 2004-02-27
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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