Quinaldic Acid Sodium Salt

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CAS Number

16907-79-2

Synonyms

Sodium Quinaldinate / Sodium 2-Quinolinecarboxylate / 2-Quinolinecarboxylic Acid Sodium Salt

MDL Number

MFCD00070526

Purity

>98.0%

Smiles

C1=CC=C2C (=C1) C=CC (=N2) C (=O) [O-].[Na+]

Chemical Information

Quinaldic Acid Sodium Salt

CAS Number	16907-79-2
PubChem CID	23672094
IUPAC Name	sodium quinoline-2-carboxylate
Molecular Formula	C10H6NNaO2
Molecular Weight	195.15
Topological Polar Surface Area	53
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	14
Formal Charge	0
Complexity	210

SMILES

C1=CC=C2C(=C1)C=CC(=N2)C(=O)[O-].[Na+]

InChI

InChI=1S/C10H7NO2.Na/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-6H,(H,12,13);/q;+1/p-1

InChIKey

PLTCLMZAIZEHGD-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 16907-79-2

CID: 23672094

Formula: C10H6NNaO2

MW: 195.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	195.15
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	195.02962272
Monoisotopic Mass	195.02962272
Topological Polar Surface Area	53 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	210
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	2
Compound Is Canonicalized	Yes

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