ISONICOTINIC ACID ALLYL ESTER

Inquiry

Molecular Formula:

C9H9NO2

Molecular Weight:

163.17

CAS Number:

25635-24-9

Catalog Number:

25635-24-9

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 ℃/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

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

163.063328530 g/mol

Monoisotopic Mass

163.063328530 g/mol

Topological Polar Surface Area

39.2Å²

Heavy Atom Count

Formal Charge

Complexity

162

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

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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