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202195-67-3 molecular structure
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methyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate

ChemBase ID: 44114
Molecular Formular: C10H9NO4
Molecular Mass: 207.18276
Monoisotopic Mass: 207.05315777
SMILES and InChIs

SMILES:
N1c2cc(C(=O)OC)ccc2OCC1=O
Canonical SMILES:
COC(=O)c1ccc2c(c1)NC(=O)CO2
InChI:
InChI=1S/C10H9NO4/c1-14-10(13)6-2-3-8-7(4-6)11-9(12)5-15-8/h2-4H,5H2,1H3,(H,11,12)
InChIKey:
WPGYGHFVLMZWHI-UHFFFAOYSA-N

Cite this record

CBID:44114 http://www.chembase.cn/molecule-44114.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
IUPAC Traditional name
methyl 3-oxo-2,4-dihydro-1,4-benzoxazine-6-carboxylate
Synonyms
Methyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
3,4-Dihydro-6-(methoxycarbonyl)-3-oxo-2H-1,4-benzoxazine
Methyl 3,4-dihydro-3-oxo-2H-1,4-benzoxazine-6-carboxylate
Methyl 3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carboxylate
3-Oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid methyl ester
Methyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CAS Number
202195-67-3
MDL Number
MFCD03036646
PubChem SID
162048877
PubChem CID
2974054

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.443948  H Acceptors
H Donor LogD (pH = 5.5) 0.75809044 
LogD (pH = 7.4) 0.7580536  Log P 0.7580909 
Molar Refractivity 52.8504 cm3 Polarizability 19.655548 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
182-184°C expand Show data source
183 - 185 °C expand Show data source
183-185°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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