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162103760 molecular structure
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3-[(7-methoxynaphthalen-2-yl)oxy]pyrazine-2-carboxylic acid

ChemBase ID: 71478
Molecular Formular: C16H12N2O4
Molecular Mass: 296.27748
Monoisotopic Mass: 296.07970687
SMILES and InChIs

SMILES:
c1(c(Oc2cc3c(cc2)ccc(c3)OC)nccn1)C(=O)O
Canonical SMILES:
COc1ccc2c(c1)cc(cc2)Oc1nccnc1C(=O)O
InChI:
InChI=1S/C16H12N2O4/c1-21-12-4-2-10-3-5-13(9-11(10)8-12)22-15-14(16(19)20)17-6-7-18-15/h2-9H,1H3,(H,19,20)
InChIKey:
GFPLASXITNVYQD-UHFFFAOYSA-N

Cite this record

CBID:71478 http://www.chembase.cn/molecule-71478.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(7-methoxynaphthalen-2-yl)oxy]pyrazine-2-carboxylic acid
IUPAC Traditional name
3-[(7-methoxynaphthalen-2-yl)oxy]pyrazine-2-carboxylic acid
Synonyms
3-[(7-Methoxy-2-naphthyl)oxy]-pyrazine-2-carboxylic acid
PubChem SID
162103760
PubChem CID
56686467

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
077099 external link Add to cart Please log in.
Data Source Data ID
PubChem 56686467 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7718728  H Acceptors
H Donor LogD (pH = 5.5) 0.77718794 
LogD (pH = 7.4) -0.7677885  Log P 2.5078845 
Molar Refractivity 78.0961 cm3 Polarizability 31.221216 Å3
Polar Surface Area 81.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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