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2- (2-Pyrimidinyl) benzoic acid

CAT: 0013-GTR19267539-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19267539-01Size:50 mg
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Description
2- (2-Pyrimidinyl) benzoic acid is a pharmaceutical intermediate utilized in the synthesis of various active compounds.
CAS Number
400892-62-8
Field of Research
Pharmacology & Drug Discovery
Smiles
O=C (O) C=1C=CC=CC1C2=NC=CC=N2
Molecular Formula
C11H8N2O2
Molecular Weight
200.19
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-(Pyrimidin-2-yl)benzoic acid
CAS Number400892-62-8
PubChem CID19802118
IUPAC Name2-pyrimidin-2-ylbenzoic acid
Molecular FormulaC11H8N2O2
Molecular Weight200.19
XLogP1.4
Topological Polar Surface Area63.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity227
SMILES
C1=CC=C(C(=C1)C2=NC=CC=N2)C(=O)O
InChI
InChI=1S/C11H8N2O2/c14-11(15)9-5-2-1-4-8(9)10-12-6-3-7-13-10/h1-7H,(H,14,15)
InChIKey
BCLGTIBYZQQFJW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(Pyrimidin-2-yl)benzoic acid
CAS: 400892-62-8
CID: 19802118
Formula: C11H8N2O2
MW: 200.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight200.19
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass200.058577502
Monoisotopic Mass200.058577502
Topological Polar Surface Area63.1 Ų
Heavy Atom Count15
Formal Charge0
Complexity227
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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