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5-chloro-Barbituric acid

CAT: 0572-TRC-C423810-750MGSize: 750 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C423810-750MGSize:750 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
19645-77-3
Hazard Statement
No Data Available
Smiles
ClC1C(=O)NC(=O)NC1=O
Molecular Formula
C4 H3 Cl N2 O3
Molecular Weight
162.531
InChI
InChI=1S/C4H3ClN2O3/c5-1-2(8)6-4(10)7-3(1)9/h1H,(H2,6,7,8,9,10)
Additionnal Information
IUPAC name: 5-chloro-1,3-diazinane-2,4,6-trione
Shipping Conditions
Room Temperature

Chemical Information

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-chloro-
CAS Number19645-77-3
PubChem CID88177
IUPAC Name5-chloro-1,3-diazinane-2,4,6-trione
Molecular FormulaC4H3ClN2O3
Molecular Weight162.53
XLogP-0.6
Topological Polar Surface Area75.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity195
SMILES
C1(C(=O)NC(=O)NC1=O)Cl
InChI
InChI=1S/C4H3ClN2O3/c5-1-2(8)6-4(10)7-3(1)9/h1H,(H2,6,7,8,9,10)
InChIKey
XDDWKERRJNWQIL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-chloro-
CAS: 19645-77-3
CID: 88177
Formula: C4H3ClN2O3
MW: 162.53
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight162.53
XLogP3-0.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass161.9832197
Monoisotopic Mass161.9832197
Topological Polar Surface Area75.3 Ų
Heavy Atom Count10
Formal Charge0
Complexity195
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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