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PfDHODH-IN-2

CAT: 0607-BA2171-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA2171-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
425629-94-3
Form
A solid
Molecular Formula
C13H12ClNO3S
Molecular Weight
297.76
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Ethyl 2-((4-chlorophenyl)amino)-4-oxo-4,5-dihydrothiophene-3-carboxylate
CAS Number425629-94-3
PubChem CID135449276
IUPAC Nameethyl 5-(4-chlorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76
XLogP3.6
Topological Polar Surface Area84.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count19
Formal Charge0
Complexity414
SMILES
CCOC(=O)C1=C(CSC1=NC2=CC=C(C=C2)Cl)O
InChI
InChI=1S/C13H12ClNO3S/c1-2-18-13(17)11-10(16)7-19-12(11)15-9-5-3-8(14)4-6-9/h3-6,16H,2,7H2,1H3
InChIKey
APZUOZADGNBHOB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 2-((4-chlorophenyl)amino)-4-oxo-4,5-dihydrothiophene-3-carboxylate
CAS: 425629-94-3
CID: 135449276
Formula: C13H12ClNO3S
MW: 297.76
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight297.76
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass297.0226421
Monoisotopic Mass297.0226421
Topological Polar Surface Area84.2 Ų
Heavy Atom Count19
Formal Charge0
Complexity414
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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