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85666-17-7 molecular structure
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sodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate

ChemBase ID: 105030
Molecular Formular: C15H10NNaO3
Molecular Mass: 275.23457
Monoisotopic Mass: 275.05583747
SMILES and InChIs

SMILES:
[Na+].[O-]C(=O)c1cc2c(o1)ccc(Cc1cccnc1)c2
Canonical SMILES:
[O-]C(=O)c1oc2c(c1)cc(cc2)Cc1cccnc1.[Na+]
InChI:
InChI=1S/C15H11NO3.Na/c17-15(18)14-8-12-7-10(3-4-13(12)19-14)6-11-2-1-5-16-9-11;/h1-5,7-9H,6H2,(H,17,18);/q;+1/p-1
InChIKey:
XBTIPIZROJAKOJ-UHFFFAOYSA-M

Cite this record

CBID:105030 http://www.chembase.cn/molecule-105030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate
IUPAC Traditional name
potassium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate
Synonyms
5-[3-Pyridinylmethyl]benzo-furancarboxylic acid
FUREGRELATE SODIUM SALT
CAS Number
85666-17-7
PubChem SID
162091771
PubChem CID
23663954

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02158208 external link Add to cart Please log in.
Data Source Data ID
PubChem 23663954 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0990968  H Acceptors
H Donor LogD (pH = 5.5) 1.0567337 
LogD (pH = 7.4) -0.43527764  Log P 1.4133824 
Molar Refractivity 80.4502 cm3 Polarizability 27.40015 Å3
Polar Surface Area 66.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02158208 external link
Sodium Salt
Inhibitor of thromboxane synthetase.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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