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14003-34-0 molecular structure
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3-methyl-1,2-dihydroquinoxalin-2-one

ChemBase ID: 65456
Molecular Formular: C9H8N2O
Molecular Mass: 160.17262
Monoisotopic Mass: 160.06366289
SMILES and InChIs

SMILES:
n1c(c(=O)[nH]c2c1cccc2)C
Canonical SMILES:
O=c1[nH]c2ccccc2nc1C
InChI:
InChI=1S/C9H8N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-5H,1H3,(H,11,12)
InChIKey:
BMIMNRPAEPIYDN-UHFFFAOYSA-N

Cite this record

CBID:65456 http://www.chembase.cn/molecule-65456.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1,2-dihydroquinoxalin-2-one
IUPAC Traditional name
3-methyl-1H-quinoxalin-2-one
Synonyms
3-Methyl-1,2-dihydroquinoxalin-2-one
3-Methyl-2(1H)-quinoxalinone
3-甲基-2(1H)-喹喔啉
CAS Number
14003-34-0
MDL Number
MFCD00047567
PubChem SID
162031195
PubChem CID
26384

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 26384 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.566643  H Acceptors
H Donor LogD (pH = 5.5) 1.228937 
LogD (pH = 7.4) 1.2289269  Log P 1.2289553 
Molar Refractivity 48.9546 cm3 Polarizability 17.025578 Å3
Polar Surface Area 41.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
248 - 249 °C expand Show data source
248-249°C expand Show data source
268-273°C expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
VD3634500 expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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