5- (Phenylethynyl) nicotinic acid

CAT: 0127-OR25628-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR25628-01Size:100 mg

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CAS Number

175203-69-7

Synonyms

5- (Phenylethynyl) pyridine-3-carboxylic acid

MDL Number

MFCD00174055

Purity

=95%

Smiles

OC(=O)c1cncc(c1)C#Cc2ccccc2

Chemical Information

5-(2-Phenyleth-1-Ynyl)Nicotinic Acid

CAS Number	175203-69-7
PubChem CID	2779236
IUPAC Name	5-(2-phenylethynyl)pyridine-3-carboxylic acid
Molecular Formula	C14H9NO2
Molecular Weight	223.23
XLogP	2.4
Topological Polar Surface Area	50.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	17
Formal Charge	0
Complexity	333

SMILES

C1=CC=C(C=C1)C#CC2=CC(=CN=C2)C(=O)O

InChI

InChI=1S/C14H9NO2/c16-14(17)13-8-12(9-15-10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,16,17)

InChIKey

DXJZBANECHYHRT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 175203-69-7

CID: 2779236

Formula: C14H9NO2

MW: 223.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	223.23
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	223.063328530
Monoisotopic Mass	223.063328530
Topological Polar Surface Area	50.2 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	333
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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