5- (3-Cyanophenyl) picolinic acid

CAT: 0127-OR1071376-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1071376-01Size:50 mg

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CAS Number

1261944-75-5

MDL Number

MFCD17411999

Purity

95%

Smiles

O=C(O)C1=NC=C(C2=CC=CC(C#N)=C2)C=C1

Chemical Information

5-(3-Cyanophenyl)picolinic acid

CAS Number	1261944-75-5
PubChem CID	53211464
IUPAC Name	5-(3-cyanophenyl)pyridine-2-carboxylic acid
Molecular Formula	C13H8N2O2
Molecular Weight	224.21
XLogP	2.1
Topological Polar Surface Area	74
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	17
Formal Charge	0
Complexity	334

SMILES

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

InChI

InChI=1S/C13H8N2O2/c14-7-9-2-1-3-10(6-9)11-4-5-12(13(16)17)15-8-11/h1-6,8H,(H,16,17)

InChIKey

MDGPVPPPLLAGEU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1261944-75-5

CID: 53211464

Formula: C13H8N2O2

MW: 224.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	224.21
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	224.058577502
Monoisotopic Mass	224.058577502
Topological Polar Surface Area	74 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	334
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
PC1002290-01	5- (3-Fluorophenyl) picolinic acid
OR1042674-01	5- (3,5-Dicarboxyphenyl) picolinic acid
PC32959-01	5- (Difluoromethoxy) picolinic acid
OR73539	5- (Hydroxymethyl) picolinic acid
PC1007852-01	3-Hydroxy-5- (trifluoromethyl) picolinic acid
OR1051494	3,5-Bis (benzyloxy) picolinic acid
PC105479	5-Fluoro-3- (fluoromethoxy) picolinic acid
PC1002612-01	3-Ethoxy-5- (trifluoromethyl) picolinic acid
PC48747-01	5-Bromo-3- (trifluoromethyl) picolinic acid
PC201386	3-Bromo-5- (trifluoromethyl) picolinic acid

Catalog	Name
437622-01	6- (3-Cyanophenyl) picolinic acid
437819-01	6-Amino-3- (3-cyanophenyl) picolinic acid
437651-01	6- (4-Cyanophenyl) picolinic acid
422892-01	3- (4-Fluorophenyl) picolinic acid
422844-01	3- (4-Chlorophenyl) picolinic acid
290352-01	3- (Trifluoromethyl) -2-picolinic acid
437630-01	6- (3-Methoxyphenyl) picolinic acid
437626-01	6- (3-Fluorophenyl) picolinic acid
TRC-T790680-250MG	3-(Trifluoromethyl)-2-picolinic Acid
422909-01	3- (4-Hydroxymethylphenyl) picolinic acid