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8-Hydroxyquinoline-β-D-glucuronide

CAT: 0926-FH66022-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-FH66022-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
14683-61-5
Synonyms
Quinolyl-8-β-glucuronic acid
MDL Number
MFCD00063949
Smiles
C1=CC2=C (C (=C1) O[C@H]3[C@@H] ([C@H] ([C@@H] ([C@H] (O3) C (=O) O) O) O) O) N=CC=C2
Molecular Formula
C15H15NO7
Molecular Weight
321.28 g/mol
Controlled
No

Chemical Information

8-Hydroxyquinoline glucuronide

RN given refers to beta-D-isomer; RN for cpd without isomeric designation not available 7/88

CAS Number14683-61-5
PubChem CID84592
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-quinolin-8-yloxyoxane-2-carboxylic acid
Molecular FormulaC15H15NO7
Molecular Weight321.28
XLogP0.3
Topological Polar Surface Area129
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity434
SMILES
C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)N=CC=C2
InChI
InChI=1S/C15H15NO7/c17-10-11(18)13(14(20)21)23-15(12(10)19)22-8-5-1-3-7-4-2-6-16-9(7)8/h1-6,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1
InChIKey
DPEGQJDYRIQRHI-DKBOKBLXSA-N
Chemical Structure
2D Structure
2D structure of 8-Hydroxyquinoline glucuronide
CAS: 14683-61-5
CID: 84592
Formula: C15H15NO7
MW: 321.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight321.28
XLogP30.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass321.08485182
Monoisotopic Mass321.08485182
Topological Polar Surface Area129 Ų
Heavy Atom Count23
Formal Charge0
Complexity434
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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