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89976-75-0 molecular structure
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6-amino-3,4-dihydro-2H-1,4-benzoxazin-3-one

ChemBase ID: 40855
Molecular Formular: C8H8N2O2
Molecular Mass: 164.16132
Monoisotopic Mass: 164.05857751
SMILES and InChIs

SMILES:
N1c2c(OCC1=O)ccc(c2)N
Canonical SMILES:
Nc1cc2NC(=O)COc2cc1
InChI:
InChI=1S/C8H8N2O2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4,9H2,(H,10,11)
InChIKey:
GEPGYMHEMLZMBC-UHFFFAOYSA-N

Cite this record

CBID:40855 http://www.chembase.cn/molecule-40855.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-3,4-dihydro-2H-1,4-benzoxazin-3-one
IUPAC Traditional name
6-amino-2,4-dihydro-1,4-benzoxazin-3-one
Synonyms
6-Amino-2H-1,4-benzoxazin-3(4H)-one
6-amino-2H-benzo[b][1,4]oxazin-3(4H)-one
CAS Number
89976-75-0
MDL Number
MFCD03425742
PubChem SID
162045618
PubChem CID
2763681

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.574751  H Acceptors
H Donor LogD (pH = 5.5) -0.11846468 
LogD (pH = 7.4) -0.07492467  Log P -0.07431202 
Molar Refractivity 45.5255 cm3 Polarizability 16.323164 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
215 - 217°C expand Show data source
266 - 268 °C expand Show data source
266-268°C expand Show data source
Hydrophobicity(logP)
-0.295 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
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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