ML-099

CAT: 0127-BUP03786-06Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP03786-06Size:100 mg

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

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CAS Number

496775-95-2

Purity

=98%

Smiles

OC(=O)c1cccnc1SCCc1ccccc1

Chemical Information

2-[(2-Phenylethyl)thio]nicotinic acid

2-(2-phenylethylthio)-3-pyridinecarboxylic acid is a member of pyridines and an aromatic carboxylic acid.

CAS Number	496775-95-2
PubChem CID	888706
IUPAC Name	2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid
Molecular Formula	C14H13NO2S
Molecular Weight	259.33
XLogP	3.2
Topological Polar Surface Area	75.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	18
Formal Charge	0
Complexity	267

SMILES

C1=CC=C(C=C1)CCSC2=C(C=CC=N2)C(=O)O

InChI

InChI=1S/C14H13NO2S/c16-14(17)12-7-4-9-15-13(12)18-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,16,17)

InChIKey

UZERZZRWECLIKE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 496775-95-2

CID: 888706

Formula: C14H13NO2S

MW: 259.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	259.33
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	259.06669983
Monoisotopic Mass	259.06669983
Topological Polar Surface Area	75.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	267
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