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14683-61-5 molecular structure
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3,4,5-trihydroxy-6-(quinolin-8-yloxy)oxane-2-carboxylic acid

ChemBase ID: 155133
Molecular Formular: C15H15NO7
Molecular Mass: 321.2821
Monoisotopic Mass: 321.08485183
SMILES and InChIs

SMILES:
c1cc2cccnc2c(c1)OC1C(C(C(C(O1)C(=O)O)O)O)O
Canonical SMILES:
OC(=O)C1OC(Oc2cccc3c2nccc3)C(C(C1O)O)O
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)
InChIKey:
DPEGQJDYRIQRHI-UHFFFAOYSA-N

Cite this record

CBID:155133 http://www.chembase.cn/molecule-155133.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4,5-trihydroxy-6-(quinolin-8-yloxy)oxane-2-carboxylic acid
IUPAC Traditional name
3,4,5-trihydroxy-6-(quinolin-8-yloxy)oxane-2-carboxylic acid
Synonyms
8-Hydroxyquinoline glucuronide
CAS Number
14683-61-5
EC Number
238-724-6
MDL Number
MFCD00063949
PubChem SID
162249271
24895442
PubChem CID
258534

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
H1254 external link Add to cart Please log in.
Data Source Data ID
PubChem 258534 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5529647  H Acceptors
H Donor LogD (pH = 5.5) -2.2442186 
LogD (pH = 7.4) -3.5322528  Log P -0.51977324 
Molar Refractivity 73.972 cm3 Polarizability 31.099955 Å3
Polar Surface Area 129.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
light green powder expand Show data source
RTECS
LZ6504000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
≥95% expand Show data source
Empirical Formula (Hill Notation)
C15H15NO7 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H1254 external link
Substrates
Substrate for the histochemical demonstration of β-glucuronidase and for quantitative assay systems.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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