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141068-81-7 molecular structure
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7-amino-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

ChemBase ID: 42501
Molecular Formular: C9H10N2O2
Molecular Mass: 178.1879
Monoisotopic Mass: 178.07422757
SMILES and InChIs

SMILES:
N1(c2c(OCC1=O)cc(cc2)N)C
Canonical SMILES:
Nc1ccc2c(c1)OCC(=O)N2C
InChI:
InChI=1S/C9H10N2O2/c1-11-7-3-2-6(10)4-8(7)13-5-9(11)12/h2-4H,5,10H2,1H3
InChIKey:
JVYJTIARQJQCKK-UHFFFAOYSA-N

Cite this record

CBID:42501 http://www.chembase.cn/molecule-42501.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-amino-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
IUPAC Traditional name
7-amino-4-methyl-2H-1,4-benzoxazin-3-one
Synonyms
7-Amino-4-methyl-2H-1,4-benzoxazin-3(4H)-one
7-Amino-4-methyl-2H-1,4-benzoxazin-3(4H)-one
7-amino-4-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one
CAS Number
141068-81-7
MDL Number
MFCD06659594
PubChem SID
162047264
PubChem CID
2764460

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.21453787  LogD (pH = 7.4) -0.21030025 
Log P -0.21024595  Molar Refractivity 48.6414 cm3
Polarizability 18.154951 Å3 Polar Surface Area 55.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
141 - 143 °C expand Show data source
141-143°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
> 95% expand Show data source
>95% expand Show data source
Empirical Formula (Hill Notation)
C9H10N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00365 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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