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866038-49-5 molecular structure
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methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetate

ChemBase ID: 41505
Molecular Formular: C11H11NO4
Molecular Mass: 221.20934
Monoisotopic Mass: 221.06880784
SMILES and InChIs

SMILES:
N1c2c(OCC1=O)ccc(c2)CC(=O)OC
Canonical SMILES:
COC(=O)Cc1ccc2c(c1)NC(=O)CO2
InChI:
InChI=1S/C11H11NO4/c1-15-11(14)5-7-2-3-9-8(4-7)12-10(13)6-16-9/h2-4H,5-6H2,1H3,(H,12,13)
InChIKey:
BSLHZQGTOQQCMK-UHFFFAOYSA-N

Cite this record

CBID:41505 http://www.chembase.cn/molecule-41505.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetate
IUPAC Traditional name
methyl 2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)acetate
Synonyms
Methyl (3,4-dihydro-3-oxo-2H-1,4-benzoxazin-6-yl)acetate
Methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetate
CAS Number
866038-49-5
MDL Number
MFCD04125579
PubChem SID
162046268
PubChem CID
3785484

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3785484 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.5931225  H Acceptors
H Donor LogD (pH = 5.5) 0.53825593 
LogD (pH = 7.4) 0.5382298  Log P 0.5382563 
Molar Refractivity 56.9018 cm3 Polarizability 21.505686 Å3
Polar Surface Area 64.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
128 - 130 °C expand Show data source
128-130°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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