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99584-09-5 molecular structure
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5-amino-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one

ChemBase ID: 268330
Molecular Formular: C8H8N2O2
Molecular Mass: 164.16132
Monoisotopic Mass: 164.05857751
SMILES and InChIs

SMILES:
c1(=O)n(c2c(o1)ccc(c2)N)C
Canonical SMILES:
Nc1ccc2c(c1)n(C)c(=O)o2
InChI:
InChI=1S/C8H8N2O2/c1-10-6-4-5(9)2-3-7(6)12-8(10)11/h2-4H,9H2,1H3
InChIKey:
JQPPHIWSRUYRAL-UHFFFAOYSA-N

Cite this record

CBID:268330 http://www.chembase.cn/molecule-268330.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one
IUPAC Traditional name
5-amino-3-methyl-1,3-benzoxazol-2-one
Synonyms
5-amino-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one
5-amino-3-methyl-1,3-benzoxazol-2(3H)-one
CAS Number
99584-09-5
MDL Number
MFCD09894079
PubChem SID
164324240
PubChem CID
23505663

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23505663 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.36451352  LogD (pH = 7.4) 0.3667383 
Log P 0.36676672  Molar Refractivity 44.0805 cm3
Polarizability 16.314672 Å3 Polar Surface Area 55.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
229 - 231°C expand Show data source
Hydrophobicity(logP)
-0.143 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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