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AA00161

100004-94-2 | 2-(3-methylphenyl)isonicotinic acid

Packsize Purity Availability Price Discounted Price    Quantity
100mg 96% In Stock US $114.00 $80.00 -   +
250mg 96% In Stock US $229.00 $160.00 -   +
1g 96% In Stock US $572.00 $400.00 -   +

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Description
Catalog Number: AA00161
Chemical Name: 2-(3-methylphenyl)isonicotinic acid
CAS Number: 100004-94-2
Molecular Formula: C13H11NO2
Molecular Weight: 213.2319
MDL Number: MFCD14666477
IUPAC Name: 2-(3-methylphenyl)pyridine-4-carboxylic acid
InChl: InChI=1S/C13H11NO2/c1-9-3-2-4-10(7-9)12-8-11(13(15)16)5-6-14-12/h2-8H,1H3,(H,15,16)
InChl Key: IAIXMJKQOKCRSW-UHFFFAOYSA-N
SMILES: Cc1cccc(c1)c1nccc(c1)C(=O)O

 

Computed Properties
Complexity: 254  
Compound Is Canonicalized: Yes
Covalently-Bonded Unit Count: 1  
Defined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Exact Mass: 213.079g/mol
Formal Charge: 0
Heavy Atom Count: 16  
Hydrogen Bond Acceptor Count: 3  
Hydrogen Bond Donor Count: 1  
Isotope Atom Count: 0
Molecular Weight: 213.236g/mol
Monoisotopic Mass: 213.079g/mol
Rotatable Bond Count: 2  
Topological Polar Surface Area: 50.2A^2
Undefined Atom Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
XLogP3: 2.7  

 

 

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