Isonicotinic acid

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Description

Isonicotinic acid is a metabolite of Isoniazid.Isonicotinic acid is a useful isomer of nicotinic acid. Isoniazid is converted to Isonicotinic acid by hydrazinolysis, with the biotransformation also to be catalyzed by cytochrome P450 enzymes, such as CYP2C.

CAS Number

55-22-1

Stability

≥ 2 years

Purity

>98% (HPLC)

Weight

123.11

Molecular Formula

C6H5NO2

Notes

Research use only, not for human use.

Receptor

Human Endogenous Metabolite

Chemical Information

Isonicotinic Acid

Isonicotinic acid is a pyridinemonocarboxylic acid in which the carboxy group is at position 4 of the pyridine ring. It has a role as a human metabolite and an algal metabolite. It is a conjugate acid of an isonicotinate.

CAS Number	55-22-1
PubChem CID	5922
IUPAC Name	pyridine-4-carboxylic acid
Molecular Formula	C6H5NO2
Molecular Weight	123.11
XLogP	0.4
Topological Polar Surface Area	50.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	9
Formal Charge	0
Complexity	108

SMILES

C1=CN=CC=C1C(=O)O

InChI

InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)

InChIKey

TWBYWOBDOCUKOW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 55-22-1

CID: 5922

Formula: C6H5NO2

MW: 123.11

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	123.11
XLogP3	0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	123.032028402
Monoisotopic Mass	123.032028402
Topological Polar Surface Area	50.2 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	108
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

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Alternative Products

Catalog	Name
280701-01	Isonicotinic acid

Isonicotinic acid

Chemical Information

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