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5,7-Dichloro-8-hydroxyquinoline β-D-glucuronide

CAT: 1596-AR-C05189-01Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C05189-01Size:100 Units
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CAS Number
40951-47-1
Synonyms
5,7-Dichloro-8-quinolinol Glucuronide
Molecular Formula
C15H13CL2NO7
Molecular Weight
390.17
API Name
Glucuronic Acid

Chemical Information

5,7-Dichloro-8-hydroxyquinoline beta-D-glucuronide
CAS Number40951-47-1
PubChem CID121230904
IUPAC Name(2S,3S,4S,5R)-6-(5,7-dichloroquinolin-8-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC15H13Cl2NO7
Molecular Weight390.2
XLogP1.5
Topological Polar Surface Area129
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity499
SMILES
C1=CC2=C(C(=C(C=C2Cl)Cl)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)N=C1
InChI
InChI=1S/C15H13Cl2NO7/c16-6-4-7(17)12(8-5(6)2-1-3-18-8)24-15-11(21)9(19)10(20)13(25-15)14(22)23/h1-4,9-11,13,15,19-21H,(H,22,23)/t9-,10-,11+,13-,15?/m0/s1
InChIKey
ZVVOIJDMHFKDIM-YLWMSMGXSA-N
Chemical Structure
2D Structure
2D structure of 5,7-Dichloro-8-hydroxyquinoline beta-D-glucuronide
CAS: 40951-47-1
CID: 121230904
Formula: C15H13Cl2NO7
MW: 390.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.2
XLogP31.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass389.0069071
Monoisotopic Mass389.0069071
Topological Polar Surface Area129 Ų
Heavy Atom Count25
Formal Charge0
Complexity499
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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