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22244-22-0 molecular structure
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ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

ChemBase ID: 41726
Molecular Formular: C11H13NO3
Molecular Mass: 207.22582
Monoisotopic Mass: 207.08954328
SMILES and InChIs

SMILES:
C1(Oc2c(NC1)cccc2)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1CNc2c(O1)cccc2
InChI:
InChI=1S/C11H13NO3/c1-2-14-11(13)10-7-12-8-5-3-4-6-9(8)15-10/h3-6,10,12H,2,7H2,1H3
InChIKey:
FGYXHLIMQKWPIL-UHFFFAOYSA-N

Cite this record

CBID:41726 http://www.chembase.cn/molecule-41726.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
IUPAC Traditional name
ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
Synonyms
Ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CAS Number
22244-22-0
MDL Number
MFCD01663859
PubChem SID
162046489
PubChem CID
31090

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 31090 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.117666  H Acceptors
H Donor LogD (pH = 5.5) 1.2951642 
LogD (pH = 7.4) 1.3092862  Log P 1.3094693 
Molar Refractivity 56.0936 cm3 Polarizability 21.406487 Å3
Polar Surface Area 47.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil 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
90% Tech expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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