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Compound Fr13955

CAT: 0013-GTR19270012-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19270012-01Size:25 mg
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Description
Compound Fr13955, with CAS No. 851386-45-3, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13955 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
CAS Number
851386-45-3
Smiles
OC (=O) c1nc (F) ccc1F
Molecular Formula
C6H3F2NO2
Molecular Weight
159.09
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3,6-difluoropyridine-2-carboxylic Acid
CAS Number851386-45-3
PubChem CID11286608
IUPAC Name3,6-difluoropyridine-2-carboxylic acid
Molecular FormulaC6H3F2NO2
Molecular Weight159.09
XLogP1.2
Topological Polar Surface Area50.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity165
SMILES
C1=CC(=NC(=C1F)C(=O)O)F
InChI
InChI=1S/C6H3F2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)
InChIKey
FSXFZWBQCAGFHG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,6-difluoropyridine-2-carboxylic Acid
CAS: 851386-45-3
CID: 11286608
Formula: C6H3F2NO2
MW: 159.09
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight159.09
XLogP31.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass159.01318466
Monoisotopic Mass159.01318466
Topological Polar Surface Area50.2 Ų
Heavy Atom Count11
Formal Charge0
Complexity165
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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