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130137-40-5 molecular structure
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7-amino-2,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

ChemBase ID: 76954
Molecular Formular: C10H12N2O2
Molecular Mass: 192.21448
Monoisotopic Mass: 192.08987763
SMILES and InChIs

SMILES:
N1(c2ccc(cc2OC(C1=O)C)N)C
Canonical SMILES:
Nc1ccc2c(c1)OC(C(=O)N2C)C
InChI:
InChI=1S/C10H12N2O2/c1-6-10(13)12(2)8-4-3-7(11)5-9(8)14-6/h3-6H,11H2,1-2H3
InChIKey:
OIQGECPSMWFOCC-UHFFFAOYSA-N

Cite this record

CBID:76954 http://www.chembase.cn/molecule-76954.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-amino-2,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
IUPAC Traditional name
7-amino-2,4-dimethyl-2H-1,4-benzoxazin-3-one
Synonyms
7-Amino-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one
CAS Number
130137-40-5
MDL Number
MFCD09907443
PubChem SID
162041853
PubChem CID
13665625

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13665625 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.35400534  LogD (pH = 7.4) 0.3584612 
Log P 0.3585183  Molar Refractivity 53.1353 cm3
Polarizability 19.989405 Å3 Polar Surface Area 55.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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