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1260672-39-6 molecular structure
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5-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-one

ChemBase ID: 801616
Molecular Formular: C8H6BrNO2
Molecular Mass: 228.04274
Monoisotopic Mass: 226.95819044
SMILES and InChIs

SMILES:
c12OCC(=O)Nc1c(ccc2)Br
Canonical SMILES:
O=C1COc2c(N1)c(Br)ccc2
InChI:
InChI=1S/C8H6BrNO2/c9-5-2-1-3-6-8(5)10-7(11)4-12-6/h1-3H,4H2,(H,10,11)
InChIKey:
BFWNINZPRWATHD-UHFFFAOYSA-N

Cite this record

CBID:801616 http://www.chembase.cn/molecule-801616.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-one
IUPAC Traditional name
5-bromo-2,4-dihydro-1,4-benzoxazin-3-one
Synonyms
2H-1,4-BENZOXAZIN-3(4H)-ONE, 5-BROMO
CAS Number
1260672-39-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17977 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17977 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.017135  H Acceptors
H Donor LogD (pH = 5.5) 1.5233653 
LogD (pH = 7.4) 1.5232669  Log P 1.5233666 
Molar Refractivity 48.4479 cm3 Polarizability 18.111347 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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