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201294-27-1 molecular structure
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methyl 4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate

ChemBase ID: 44145
Molecular Formular: C11H11NO4
Molecular Mass: 221.20934
Monoisotopic Mass: 221.06880784
SMILES and InChIs

SMILES:
N1(c2c(OCC1=O)cc(C(=O)OC)cc2)C
Canonical SMILES:
COC(=O)c1ccc2c(c1)OCC(=O)N2C
InChI:
InChI=1S/C11H11NO4/c1-12-8-4-3-7(11(14)15-2)5-9(8)16-6-10(12)13/h3-5H,6H2,1-2H3
InChIKey:
FEINYHJHLMHJSV-UHFFFAOYSA-N

Cite this record

CBID:44145 http://www.chembase.cn/molecule-44145.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
IUPAC Traditional name
methyl 4-methyl-3-oxo-2H-1,4-benzoxazine-7-carboxylate
Synonyms
Methyl 4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
CAS Number
201294-27-1
MDL Number
MFCD11553034
PubChem SID
162048908
PubChem CID
10560922

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10560922 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.622157  LogD (pH = 7.4) 0.622157 
Log P 0.622157  Molar Refractivity 55.9663 cm3
Polarizability 21.480686 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
148 - 151 °C expand Show data source
148-151°C expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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