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6-Nitroquinazolin-4 (3H) -one

CAT: 0013-GTR19254392-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19254392-01Size:50 mg
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Description
6-Nitroquinazolin-4 (3H) -one , with CAS No. 6943-17-5, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. 6-Nitroquinazolin-4 (3H) -one 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
6943-17-5
Product Name Alternative
Compound 6943 17 5, Compound 6943175
Purity
97.74% (May vary between batches)
Smiles
[O-][N+] (=O) C1=CC=C2NC=NC (=O) C2=C1
Molecular Formula
C8H5N3O3
Molecular Weight
191.146
Storage Conditions
Powder: -20°C for 3 years | In solvent: -80°C for 1 year | Shipping with blue ice/Shipping at ambient temperature.
Notes
For research use only.

Chemical Information

6-Nitro-3,4-dihydroquinazolin-4-one
CAS Number6943-17-5
PubChem CID135398502
IUPAC Name6-nitro-3H-quinazolin-4-one
Molecular FormulaC8H5N3O3
Molecular Weight191.14
XLogP0.5
Topological Polar Surface Area87.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count14
Formal Charge0
Complexity297
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)NC=N2
InChI
InChI=1S/C8H5N3O3/c12-8-6-3-5(11(13)14)1-2-7(6)9-4-10-8/h1-4H,(H,9,10,12)
InChIKey
MOBNCKURXDGQCB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Nitro-3,4-dihydroquinazolin-4-one
CAS: 6943-17-5
CID: 135398502
Formula: C8H5N3O3
MW: 191.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight191.14
XLogP30.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass191.03309103
Monoisotopic Mass191.03309103
Topological Polar Surface Area87.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity297
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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