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1246088-62-9 molecular structure
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1-(1,5-naphthyridin-3-yl)ethan-1-one

ChemBase ID: 54428
Molecular Formular: C10H8N2O
Molecular Mass: 172.18332
Monoisotopic Mass: 172.06366289
SMILES and InChIs

SMILES:
c1c(cc2c(n1)cccn2)C(=O)C
Canonical SMILES:
CC(=O)c1cnc2c(c1)nccc2
InChI:
InChI=1S/C10H8N2O/c1-7(13)8-5-10-9(12-6-8)3-2-4-11-10/h2-6H,1H3
InChIKey:
QBCLQROIFXPZDW-UHFFFAOYSA-N

Cite this record

CBID:54428 http://www.chembase.cn/molecule-54428.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1,5-naphthyridin-3-yl)ethan-1-one
IUPAC Traditional name
1-(1,5-naphthyridin-3-yl)ethanone
Synonyms
1-(1,5-Naphthyridin-3-yl)ethanone
1-(1,5-Naphthyridin-3-yl)ethanone
CAS Number
1246088-62-9
MDL Number
MFCD17171318
PubChem SID
162059191
PubChem CID
22660711

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.331132  H Acceptors
H Donor LogD (pH = 5.5) 0.8566961 
LogD (pH = 7.4) 0.8567255  Log P 0.8567259 
Molar Refractivity 47.8532 cm3 Polarizability 19.80094 Å3
Polar Surface Area 42.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C10H8N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000862 external link
Other Notes
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Legal Information
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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