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Compound 147006-47-1

CAT: 0931-TPL0078-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0931-TPL0078-01Size:200 mg
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CAS Number
147006-47-1
Purity
0.9971
Bioactivity
Compound 147006-47-1, with CAS No. 147006-47-1, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound 147006-47-1 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.
Smiles
BrC1=C2C(NC=NC2=O)=CC=C1
Molecular Formula
C8H5BrN2O
Molecular Weight
225.045
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-Bromo-3,4-dihydroquinazolin-4-one
CAS Number147006-47-1
PubChem CID135715020
IUPAC Name5-bromo-3H-quinazolin-4-one
Molecular FormulaC8H5BrN2O
Molecular Weight225.04
XLogP1.4
Topological Polar Surface Area41.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity229
SMILES
C1=CC2=C(C(=C1)Br)C(=O)NC=N2
InChI
InChI=1S/C8H5BrN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4H,(H,10,11,12)
InChIKey
QGHJLGZHULRQAJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Bromo-3,4-dihydroquinazolin-4-one
CAS: 147006-47-1
CID: 135715020
Formula: C8H5BrN2O
MW: 225.04
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight225.04
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass223.95853
Monoisotopic Mass223.95853
Topological Polar Surface Area41.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity229
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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