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129686-16-4 molecular structure
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6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

ChemBase ID: 67075
Molecular Formular: C8H7BrN2O
Molecular Mass: 227.05798
Monoisotopic Mass: 225.97417485
SMILES and InChIs

SMILES:
N1C(=O)CCc2cc(cnc12)Br
Canonical SMILES:
O=C1CCc2c(N1)ncc(c2)Br
InChI:
InChI=1S/C8H7BrN2O/c9-6-3-5-1-2-7(12)11-8(5)10-4-6/h3-4H,1-2H2,(H,10,11,12)
InChIKey:
VJEOGGNIBLORIJ-UHFFFAOYSA-N

Cite this record

CBID:67075 http://www.chembase.cn/molecule-67075.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
IUPAC Traditional name
6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one
Synonyms
6-Bromo-3,4-dihydro-1,8-naphthyridin-2(1H)-one
6-Bromo-3,4-dihydro-1H-[1,8]naphthyridin-2-one
CAS Number
129686-16-4
MDL Number
MFCD05664027
PubChem SID
162032811
PubChem CID
11096325

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.988282  H Acceptors
H Donor LogD (pH = 5.5) 1.6619731 
LogD (pH = 7.4) 1.6621436  Log P 1.6621566 
Molar Refractivity 49.9653 cm3 Polarizability 18.348751 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)
Solubility
DMSO expand Show data source
Apperance
Off- White to Yellow Solid expand Show data source
Melting Point
265-267°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
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
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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