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374911-94-1 molecular structure
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1-[3-(6-bromo-3,4-dihydro-2H-1,3-benzoxazin-3-yl)phenyl]ethan-1-one

ChemBase ID: 311585
Molecular Formular: C16H14BrNO2
Molecular Mass: 332.19186
Monoisotopic Mass: 331.02079069
SMILES and InChIs

SMILES:
N1(Cc2c(OC1)ccc(c2)Br)c1cc(C(=O)C)ccc1
Canonical SMILES:
Brc1ccc2c(c1)CN(CO2)c1cccc(c1)C(=O)C
InChI:
InChI=1S/C16H14BrNO2/c1-11(19)12-3-2-4-15(8-12)18-9-13-7-14(17)5-6-16(13)20-10-18/h2-8H,9-10H2,1H3
InChIKey:
UEWLJQVWEQZRTE-UHFFFAOYSA-N

Cite this record

CBID:311585 http://www.chembase.cn/molecule-311585.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(6-bromo-3,4-dihydro-2H-1,3-benzoxazin-3-yl)phenyl]ethan-1-one
IUPAC Traditional name
1-[3-(6-bromo-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]ethanone
Synonyms
1-[3-(6-bromo-2H-1,3-benzoxazin-3(4H)-yl)phenyl]ethanone
CAS Number
374911-94-1
MDL Number
MFCD02235322

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9130676  LogD (pH = 7.4) 3.9130676 
Log P 3.9130676  Molar Refractivity 82.4285 cm3
Polarizability 31.160587 Å3 Polar Surface Area 29.54 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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