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Chitin synthase inhibitor 4

CAT: 1410-M35516-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:1410-M35516-01Size:2 mg
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Description
Chitin synthase inhibitor 4 is a chitin synthase (CHS) inhibitor with antimicrobial activity.Chitin synthase inhibitor 4 is a CHS-based compound and a candidate fungicide.
CAS Number
2755847-31-3
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
346.36
Molecular Formula
C20H15FN4O
Notes
Research use only, not for human use.
Receptor
Antibiotic

Chemical Information

Chitin synthase inhibitor 4
CAS Number2755847-31-3
PubChem CID164886638
IUPAC Name2-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-fluoropyrimidin-4-yl]oxybenzonitrile
Molecular FormulaC20H15FN4O
Molecular Weight346.4
XLogP4.3
Topological Polar Surface Area62
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity523
SMILES
C1CC2=CC=CC=C2N(C1)C3=C(C(=NC=N3)OC4=CC=CC=C4C#N)F
InChI
InChI=1S/C20H15FN4O/c21-18-19(25-11-5-8-14-6-1-3-9-16(14)25)23-13-24-20(18)26-17-10-4-2-7-15(17)12-22/h1-4,6-7,9-10,13H,5,8,11H2
InChIKey
NBUUFZOGDLIBJX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Chitin synthase inhibitor 4
CAS: 2755847-31-3
CID: 164886638
Formula: C20H15FN4O
MW: 346.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight346.4
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass346.12298928
Monoisotopic Mass346.12298928
Topological Polar Surface Area62 Ų
Heavy Atom Count26
Formal Charge0
Complexity523
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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