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147293-25-2 molecular structure
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3-bromo-5-methyl-1,2-dihydro-1,6-naphthyridin-2-one

ChemBase ID: 45190
Molecular Formular: C9H7BrN2O
Molecular Mass: 239.06868
Monoisotopic Mass: 237.97417485
SMILES and InChIs

SMILES:
[nH]1c(=O)c(cc2c1ccnc2C)Br
Canonical SMILES:
O=c1[nH]c2ccnc(c2cc1Br)C
InChI:
InChI=1S/C9H7BrN2O/c1-5-6-4-7(10)9(13)12-8(6)2-3-11-5/h2-4H,1H3,(H,12,13)
InChIKey:
QGAALXRVYLRZQM-UHFFFAOYSA-N

Cite this record

CBID:45190 http://www.chembase.cn/molecule-45190.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-5-methyl-1,2-dihydro-1,6-naphthyridin-2-one
IUPAC Traditional name
3-bromo-5-methyl-1H-1,6-naphthyridin-2-one
Synonyms
3-Bromo-5-methyl[1,6]naphthyridin-2(1H)-one
CAS Number
147293-25-2
MDL Number
MFCD13193087
PubChem SID
162049953
PubChem CID
45588396

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45588396 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.474479  H Acceptors
H Donor LogD (pH = 5.5) 0.6603394 
LogD (pH = 7.4) 1.3132824  Log P 1.3363336 
Molar Refractivity 55.3231 cm3 Polarizability 19.819595 Å3
Polar Surface Area 41.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
261 - 263 °C expand Show data source
261-263°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
>97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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