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154365-40-9 molecular structure
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2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid

ChemBase ID: 40328
Molecular Formular: C10H9NO4
Molecular Mass: 207.18276
Monoisotopic Mass: 207.05315777
SMILES and InChIs

SMILES:
C1(C(=O)Nc2c(O1)cccc2)(C(=O)O)C
Canonical SMILES:
O=C1Nc2ccccc2OC1(C)C(=O)O
InChI:
InChI=1S/C10H9NO4/c1-10(9(13)14)8(12)11-6-4-2-3-5-7(6)15-10/h2-5H,1H3,(H,11,12)(H,13,14)
InChIKey:
HNDTULADLKGMDH-UHFFFAOYSA-N

Cite this record

CBID:40328 http://www.chembase.cn/molecule-40328.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
IUPAC Traditional name
2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid
Synonyms
2-Carboxy-2-methyl-3-oxo-2H-1,4-benzoxazine
2-Methyl-2-oxobenzomorpholine-2-carboxylic acid
3,4-Dihydro-2-methyl-3-oxo-2H-1,4-benzoxazine-2-carboxylic acid
2-Methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
CAS Number
154365-40-9
MDL Number
MFCD04124544
PubChem SID
162045091
PubChem CID
3399887

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3399887 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1111388  H Acceptors
H Donor LogD (pH = 5.5) -1.1786005 
LogD (pH = 7.4) -2.2781487  Log P 1.1816978 
Molar Refractivity 51.5185 cm3 Polarizability 19.44471 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
192 - 194 °C expand Show data source
192-194°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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