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34950-82-8 molecular structure
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7-bromo-2H,3H,4H-pyrido[3,2-b][1,4]oxazine

ChemBase ID: 45009
Molecular Formular: C7H7BrN2O
Molecular Mass: 215.04728
Monoisotopic Mass: 213.97417485
SMILES and InChIs

SMILES:
c1(cnc2c(c1)OCCN2)Br
Canonical SMILES:
Brc1cc2OCCNc2nc1
InChI:
InChI=1S/C7H7BrN2O/c8-5-3-6-7(10-4-5)9-1-2-11-6/h3-4H,1-2H2,(H,9,10)
InChIKey:
CYISPVTTZWJFEO-UHFFFAOYSA-N

Cite this record

CBID:45009 http://www.chembase.cn/molecule-45009.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-2H,3H,4H-pyrido[3,2-b][1,4]oxazine
IUPAC Traditional name
7-bromo-2H,3H,4H-pyrido[3,2-b][1,4]oxazine
Synonyms
7-Bromo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
7-Bromo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
CAS Number
34950-82-8
MDL Number
MFCD09025906
PubChem SID
162049772
PubChem CID
24229635

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.765842  H Acceptors
H Donor LogD (pH = 5.5) 1.2224106 
LogD (pH = 7.4) 1.2618372  Log P 1.2623655 
Molar Refractivity 46.5254 cm3 Polarizability 17.141926 Å3
Polar Surface Area 34.15 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
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C7H7BrN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001250 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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