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6-Iodoquinazolin-4-one

CAT: 0572-TRC-I719580-2.5GSize: 2.5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-I719580-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
16064-08-7
Synonyms
6-Iodo-4(3H)-quinazolinone; 6-Iodo-4(1H)-quinazolinone; 6-Iodo-4-quinazolinol; 6-Iodo-1H-quinazolin-4-one; 6-Iodo-3,4-dihydroquinazolin-4-one; 6-Iodo-3H-quinazolin-4-one; 6-Iodo-4(3H)-quinazolinone; 6-Iodo-4-quinazolone; 6-Iodoquinazolin-4-ol;
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
Ic1ccc2NC=NC(=O)c2c1
Molecular Formula
C8H5IN2O
Molecular Weight
272.05
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

6-Iodoquinazolin-4-one
CAS Number16064-08-7
PubChem CID135401666
IUPAC Name6-iodo-3H-quinazolin-4-one
Molecular FormulaC8H5IN2O
Molecular Weight272.04
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=C1I)C(=O)NC=N2
InChI
InChI=1S/C8H5IN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
InChIKey
PUGXMZKDRVGIHC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Iodoquinazolin-4-one
CAS: 16064-08-7
CID: 135401666
Formula: C8H5IN2O
MW: 272.04
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight272.04
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass271.94466
Monoisotopic Mass271.94466
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