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129541-41-9 molecular structure
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sodium 6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate

ChemBase ID: 105752
Molecular Formular: C14H12BrClNNaO7
Molecular Mass: 444.59435
Monoisotopic Mass: 442.93833569
SMILES and InChIs

SMILES:
[Na+].OC1C(O)C(OC(C1O)C(=O)[O-])Oc1c[nH]c2c1c(Cl)c(Br)cc2
Canonical SMILES:
[O-]C(=O)C1OC(Oc2c[nH]c3c2c(Cl)c(cc3)Br)C(C(C1O)O)O.[Na+]
InChI:
InChI=1S/C14H13BrClNO7.Na/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22;/h1-3,9-12,14,17-20H,(H,21,22);/q;+1/p-1
InChIKey:
IBLSVGDGSKUDCT-UHFFFAOYSA-M

Cite this record

CBID:105752 http://www.chembase.cn/molecule-105752.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate
IUPAC Traditional name
potassium 6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate
Synonyms
X-GlcA
X-Glucuro
5-BROMO-4-CHLORO-3-INDOLYL-β-D-GLUCURONIDE SODIUM SALT
5-BROMO-4-CHLORO-3-INDOLYL-β-D-GLUCURONIDE
CAS Number
129541-41-9
PubChem SID
162092636
PubChem CID
44134591

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44134591 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9452777  H Acceptors
H Donor LogD (pH = 5.5) -1.3187351 
LogD (pH = 7.4) -2.2872984  Log P 1.1934463 
Molar Refractivity 94.4019 cm3 Polarizability 34.548016 Å3
Polar Surface Area 135.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C, Desiccate, Protect from light expand Show data source
-20°C, Store Under Nitrogen expand Show data source
MSDS Link
Download expand Show data source
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Purity
≥98% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02193925 external link
Sodium Salt
Purity: >98%
A β-glucuronidase substrate which forms an intense blue precipitate upon enzymatic action. Used for the detection of the GUS gene in bacterial colonies and in histochemical applications.
Protect from light and humidity.
MP Biomedicals - 02194813 external link
Molecular Biology Reagent
Sodium Salt
Purity: =98%
A β-glucuronidase substrate which forms an intense blue precipitate upon enzymatic action. Used for the detection of the GUS gene in bacterial colonies and in histochemical applications. Protect from light and humidity.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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