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214342-63-9 molecular structure
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4-bromo-1-methyl-1,2-dihydropyridin-2-one

ChemBase ID: 68661
Molecular Formular: C6H6BrNO
Molecular Mass: 188.02194
Monoisotopic Mass: 186.96327582
SMILES and InChIs

SMILES:
c1(=O)cc(ccn1C)Br
Canonical SMILES:
Brc1ccn(c(=O)c1)C
InChI:
InChI=1S/C6H6BrNO/c1-8-3-2-5(7)4-6(8)9/h2-4H,1H3
InChIKey:
YFOQSLIPUHGGQE-UHFFFAOYSA-N

Cite this record

CBID:68661 http://www.chembase.cn/molecule-68661.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1-methyl-1,2-dihydropyridin-2-one
IUPAC Traditional name
4-bromo-1-methylpyridin-2-one
Synonyms
4-Bromo-1-methylpyridin-2(1H)-one
CAS Number
214342-63-9
MDL Number
MFCD11226870
PubChem SID
162034391
PubChem CID
22132396

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9138423  LogD (pH = 7.4) 0.9138423 
Log P 0.9138423  Molar Refractivity 40.4762 cm3
Polarizability 14.630191 Å3 Polar Surface Area 20.31 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
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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