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Compound 205448-65-3

CAT: 0931-TPL0041-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0931-TPL0041-01Size:200 mg
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CAS Number
205448-65-3
Purity
0.9805
Bioactivity
Compound 205448-65-3, with CAS No. 205448-65-3, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound 205448-65-3 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
COC(=O)c1cc2c(cc1OC)[nH]ccc2=O
Molecular Formula
C12H11NO4
Molecular Weight
233.223
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Methyl 1,4-dihydro-7-methoxy-4-oxo-6-quinolinecarboxylate
CAS Number205448-65-3
PubChem CID22646623
IUPAC Namemethyl 7-methoxy-4-oxo-1H-quinoline-6-carboxylate
Molecular FormulaC12H11NO4
Molecular Weight233.22
XLogP1.4
Topological Polar Surface Area64.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count17
Formal Charge0
Complexity352
SMILES
COC1=C(C=C2C(=O)C=CNC2=C1)C(=O)OC
InChI
InChI=1S/C12H11NO4/c1-16-11-6-9-7(10(14)3-4-13-9)5-8(11)12(15)17-2/h3-6H,1-2H3,(H,13,14)
InChIKey
TYKSVPGCVLNVIO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 1,4-dihydro-7-methoxy-4-oxo-6-quinolinecarboxylate
CAS: 205448-65-3
CID: 22646623
Formula: C12H11NO4
MW: 233.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight233.22
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass233.06880783
Monoisotopic Mass233.06880783
Topological Polar Surface Area64.6 Ų
Heavy Atom Count17
Formal Charge0
Complexity352
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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Alternative Products

CatalogName
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MBS5788492New compound 3
CS-EO-02996Tetrabenazine related compound-3
GTR19278104-01Compound 55157-44-3
M17034BRS-3 agonist Compound A
AR-C01314-01Captopril Related Compound 3
AR-L01153-01Lansoprazole Related Compound 3
AR-I04170-01Isothiazole Related Compound 3

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