3-methyl-5-phenylpicolinic acid

CAT: 0127-OR1081718-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1081718-01Size:250 mg

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CAS Number

1256821-40-5

MDL Number

MFCD18256766

Purity

95%

Smiles

C1 (cnc (c (c1) C) C (=O) O) c1ccccc1

Chemical Information

3-Methyl-5-phenylpicolinic acid

CAS Number	1256821-40-5
PubChem CID	121003957
IUPAC Name	3-methyl-5-phenylpyridine-2-carboxylic acid
Molecular Formula	C13H11NO2
Molecular Weight	213.23
XLogP	2.7
Topological Polar Surface Area	50.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	16
Formal Charge	0
Complexity	248

SMILES

CC1=CC(=CN=C1C(=O)O)C2=CC=CC=C2

InChI

InChI=1S/C13H11NO2/c1-9-7-11(8-14-12(9)13(15)16)10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)

InChIKey

ZAAQLIZYWUIJSM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1256821-40-5

CID: 121003957

Formula: C13H11NO2

MW: 213.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	213.23
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	213.078978594
Monoisotopic Mass	213.078978594
Topological Polar Surface Area	50.2 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	248
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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Catalog	Name
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TRC-M327110-250MG	3-Methyl-5-oxo-5-phenylvaleric Acid
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