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58-G3

CAT: 0013-GTR19200640-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19200640-03Size:100 mg
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Description
58-G3
CAS Number
287174-44-1
Smiles
C (OC) (=O) C=1C (=NOC1C (NNC (NC) =O) =O) C2=C (Cl) C=CC=C2Cl
Molecular Formula
C14H12Cl2N4O5
Molecular Weight
387.17
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Methyl 3-(2,6-dichlorophenyl)-5-[(methylcarbamoylamino)carbamoyl]-1,2-oxazole-4-carboxylate
CAS Number287174-44-1
PubChem CID2726518
IUPAC Namemethyl 3-(2,6-dichlorophenyl)-5-[(methylcarbamoylamino)carbamoyl]-1,2-oxazole-4-carboxylate
Molecular FormulaC14H12Cl2N4O5
Molecular Weight387.2
XLogP2.1
Topological Polar Surface Area123
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity513
SMILES
CNC(=O)NNC(=O)C1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)OC
InChI
InChI=1S/C14H12Cl2N4O5/c1-17-14(23)19-18-12(21)11-9(13(22)24-2)10(20-25-11)8-6(15)4-3-5-7(8)16/h3-5H,1-2H3,(H,18,21)(H2,17,19,23)
InChIKey
WNNJWTIVQXGQCU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 3-(2,6-dichlorophenyl)-5-[(methylcarbamoylamino)carbamoyl]-1,2-oxazole-4-carboxylate
CAS: 287174-44-1
CID: 2726518
Formula: C14H12Cl2N4O5
MW: 387.2
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight387.2
XLogP32.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass386.0184749
Monoisotopic Mass386.0184749
Topological Polar Surface Area123 Ų
Heavy Atom Count25
Formal Charge0
Complexity513
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