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904818-39-9 molecular structure
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2-(naphthalen-1-yl)quinoxaline-5-carboxylic acid

ChemBase ID: 75701
Molecular Formular: C19H12N2O2
Molecular Mass: 300.31078
Monoisotopic Mass: 300.08987763
SMILES and InChIs

SMILES:
n1c(cnc2c(cccc12)C(=O)O)c1cccc2ccccc12
Canonical SMILES:
OC(=O)c1cccc2c1ncc(n2)c1cccc2c1cccc2
InChI:
InChI=1S/C19H12N2O2/c22-19(23)15-9-4-10-16-18(15)20-11-17(21-16)14-8-3-6-12-5-1-2-7-13(12)14/h1-11H,(H,22,23)
InChIKey:
QYXUILKEDCALRC-UHFFFAOYSA-N

Cite this record

CBID:75701 http://www.chembase.cn/molecule-75701.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(naphthalen-1-yl)quinoxaline-5-carboxylic acid
IUPAC Traditional name
2-(naphthalen-1-yl)quinoxaline-5-carboxylic acid
Synonyms
2-(Naphth-1-yl)quinoxaline-5-carboxylic acid
CAS Number
904818-39-9
MDL Number
MFCD06660393
PubChem SID
162040619
PubChem CID
16740744

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR11701 external link Add to cart Please log in.
Data Source Data ID
PubChem 16740744 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8547535  H Acceptors
H Donor LogD (pH = 5.5) 1.3650335 
LogD (pH = 7.4) 0.4876492  Log P 3.9792137 
Molar Refractivity 85.921 cm3 Polarizability 37.00151 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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