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866089-28-3 molecular structure
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2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazine

ChemBase ID: 240675
Molecular Formular: C10H13NO
Molecular Mass: 163.21632
Monoisotopic Mass: 163.09971404
SMILES and InChIs

SMILES:
O1c2c(NCC1(C)C)cccc2
Canonical SMILES:
CC1(C)CNc2c(O1)cccc2
InChI:
InChI=1S/C10H13NO/c1-10(2)7-11-8-5-3-4-6-9(8)12-10/h3-6,11H,7H2,1-2H3
InChIKey:
WILBVUMFTFLAHJ-UHFFFAOYSA-N

Cite this record

CBID:240675 http://www.chembase.cn/molecule-240675.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazine
IUPAC Traditional name
2,2-dimethyl-3,4-dihydro-1,4-benzoxazine
Synonyms
2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazine
2,2-Dimethyl-3,4-dihydro-2H-1,4-benzoxazine
CAS Number
866089-28-3
MDL Number
MFCD11603419
PubChem SID
164296585
PubChem CID
23587101

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23587101 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.73599  H Acceptors
H Donor LogD (pH = 5.5) 1.7733712 
LogD (pH = 7.4) 1.8134438  Log P 1.8139794 
Molar Refractivity 49.803 cm3 Polarizability 18.784723 Å3
Polar Surface Area 21.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.698 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source
97% 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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