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Compound Fr12220

CAT: 0013-GTR19269778-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269778-01Size:1 mg
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Description
Compound Fr12220, with CAS No. 566157-03-7, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr12220 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
566157-03-7
Smiles
CN1CCOc2cc (ccc12) C#N
Molecular Formula
C10H10N2O
Molecular Weight
174.2
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile

4-Methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile is a benzoxazine.

CAS Number566157-03-7
PubChem CID43811105
IUPAC Name4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile
Molecular FormulaC10H10N2O
Molecular Weight174.20
XLogP1.5
Topological Polar Surface Area36.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count13
Formal Charge0
Complexity232
SMILES
CN1CCOC2=C1C=CC(=C2)C#N
InChI
InChI=1S/C10H10N2O/c1-12-4-5-13-10-6-8(7-11)2-3-9(10)12/h2-3,6H,4-5H2,1H3
InChIKey
MBNHXEGWTJIPMG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile
CAS: 566157-03-7
CID: 43811105
Formula: C10H10N2O
MW: 174.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight174.20
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass174.079312947
Monoisotopic Mass174.079312947
Topological Polar Surface Area36.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity232
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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Alternative Products

CatalogName
ALX-550-516-M025Compound A
XXC35825-01Compound 3a
Fr16729-01Compound Fr16729
PDK0296-01Compound PDK0296
PDK0264-01Compound PDK0264
Fr14090-01Compound Fr14090
Fr14018-01Compound Fr14018
Fr13991-01Compound Fr13991
Fr13830-01Compound Fr13830
Fr13814-01Compound Fr13814

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