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6238-96-6 molecular structure
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6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

ChemBase ID: 41557
Molecular Formular: C12H15NO2
Molecular Mass: 205.253
Monoisotopic Mass: 205.11027873
SMILES and InChIs

SMILES:
N1c2cc(C(C)(C)C)ccc2OCC1=O
Canonical SMILES:
O=C1COc2c(N1)cc(cc2)C(C)(C)C
InChI:
InChI=1S/C12H15NO2/c1-12(2,3)8-4-5-10-9(6-8)13-11(14)7-15-10/h4-6H,7H2,1-3H3,(H,13,14)
InChIKey:
RBEMVEIJGYOVMA-UHFFFAOYSA-N

Cite this record

CBID:41557 http://www.chembase.cn/molecule-41557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
IUPAC Traditional name
6-tert-butyl-2,4-dihydro-1,4-benzoxazin-3-one
Synonyms
6-(tert-Butyl)-2H-1,4-benzoxazin-3(4H)-one
CAS Number
6238-96-6
MDL Number
MFCD03830266
PubChem SID
162046320
PubChem CID
5129950

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5129950 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.616916  H Acceptors
H Donor LogD (pH = 5.5) 2.29967 
LogD (pH = 7.4) 2.2996452  Log P 2.2996702 
Molar Refractivity 59.491 cm3 Polarizability 22.439966 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
149 - 151 °C expand Show data source
149-151°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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