5- (2-Formylphenyl) picolinic acid

CAT: 0127-OR1032196-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1032196-01Size:100 mg

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CAS Number

566198-45-6

Purity

96%

Smiles

OC(=O)C1=NC=C(C=C1)C1=CC=CC=C1C=O

Chemical Information

5-(2-Formylphenyl)-picolinic acid

CAS Number	566198-45-6
PubChem CID	50998551
IUPAC Name	5-(2-formylphenyl)pyridine-2-carboxylic acid
Molecular Formula	C13H9NO3
Molecular Weight	227.21
XLogP	1.8
Topological Polar Surface Area	67.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	17
Formal Charge	0
Complexity	292

SMILES

C1=CC=C(C(=C1)C=O)C2=CN=C(C=C2)C(=O)O

InChI

InChI=1S/C13H9NO3/c15-8-10-3-1-2-4-11(10)9-5-6-12(13(16)17)14-7-9/h1-8H,(H,16,17)

InChIKey

IPTYZTSMVUHKDE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 566198-45-6

CID: 50998551

Formula: C13H9NO3

MW: 227.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	227.21
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	227.058243149
Monoisotopic Mass	227.058243149
Topological Polar Surface Area	67.3 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	292
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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