Isonicotinic acid N-oxide

CAT: 0127-OR13629-01Size: 5 gDry Ice: NoHazardous: No

1 / 1

CAT#:0127-OR13629-01Size:5 g

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

13602-12-5

Synonyms

Pyridine-4-carboxylic acid N-oxide, 1-Oxidopyridin-1-ium-4-carboxylic acid

MDL Number

MFCD00006209

Purity

98%

Smiles

OC(=O)c1cc[n+]([O-])cc1

Storage Conditions

Store at 2-8°C

Chemical Information

4-Pyridinecarboxylic acid, 1-oxide

Isonicotinic acid N-oxide is a member of pyridines and an aromatic carboxylic acid.

CAS Number	13602-12-5
PubChem CID	26130
IUPAC Name	1-oxidopyridin-1-ium-4-carboxylic acid
Molecular Formula	C6H5NO3
Molecular Weight	139.11
XLogP	-0.6
Topological Polar Surface Area	62.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	129

SMILES

C1=C[N+](=CC=C1C(=O)O)[O-]

InChI

InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)

InChIKey

QCWTWMJMLSKQCJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13602-12-5

CID: 26130

Formula: C6H5NO3

MW: 139.11

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	139.11
XLogP3	-0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	139.026943022
Monoisotopic Mass	139.026943022
Topological Polar Surface Area	62.8 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	129
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

Catalog	Name
OR23064-01	Isonicotinic acid
BUP18513	Isonicotinic acid
OR87074-01	2- (Cyclobutylamino) isonicotinic acid
PC103888-01	2- (Difluoromethoxy) isonicotinic acid
OR83139-01	2- (Dimethylamino) isonicotinic acid
OR1039681-01	3- (Methoxycarbonyl) isonicotinic acid
PC1002369-01	3- (Trifluoromethoxy) isonicotinic acid
OR78961-01	2- (Cyclopropylsulfonyl) isonicotinic acid
OR939996-01	2- (Methoxycarbonyl) isonicotinic acid
PC51206	2- (Difluoromethyl) isonicotinic acid

Catalog	Name
sc-250189	Isonicotinic acid N-oxide
280701-01	Isonicotinic acid