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34070-68-3 molecular structure
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3-methyl-1,2,3,4-tetrahydroquinoxalin-2-one

ChemBase ID: 40775
Molecular Formular: C9H10N2O
Molecular Mass: 162.1885
Monoisotopic Mass: 162.07931295
SMILES and InChIs

SMILES:
N1C(=O)C(Nc2c1cccc2)C
Canonical SMILES:
CC1Nc2ccccc2NC1=O
InChI:
InChI=1S/C9H10N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-6,10H,1H3,(H,11,12)
InChIKey:
BEAJCHFCYQOFGS-UHFFFAOYSA-N

Cite this record

CBID:40775 http://www.chembase.cn/molecule-40775.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1,2,3,4-tetrahydroquinoxalin-2-one
IUPAC Traditional name
3-methyl-3,4-dihydro-1H-quinoxalin-2-one
Synonyms
3-Methyl-3,4-dihydro-2(1H)-quinoxalinone
3-methyl-1,2,3,4-tetrahydroquinoxalin-2-one
CAS Number
34070-68-3
MDL Number
MFCD00231317
PubChem SID
162045538
PubChem CID
2763642

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763642 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.123497  H Acceptors
H Donor LogD (pH = 5.5) 0.9537542 
LogD (pH = 7.4) 0.9538259  Log P 0.95382756 
Molar Refractivity 49.0496 cm3 Polarizability 17.459108 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
130 - 132°C expand Show data source
138 - 141 °C expand Show data source
138-141°C expand Show data source
Hydrophobicity(logP)
0.949 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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