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6309-61-1 molecular structure
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6-methylquinoxaline-2,3-diol

ChemBase ID: 75272
Molecular Formular: C9H8N2O2
Molecular Mass: 176.17202
Monoisotopic Mass: 176.05857751
SMILES and InChIs

SMILES:
n1c(c(nc2cc(ccc12)C)O)O
Canonical SMILES:
Cc1ccc2c(c1)nc(c(n2)O)O
InChI:
InChI=1S/C9H8N2O2/c1-5-2-3-6-7(4-5)11-9(13)8(12)10-6/h2-4H,1H3,(H,10,12)(H,11,13)
InChIKey:
HOHZZPCLZWZMOM-UHFFFAOYSA-N

Cite this record

CBID:75272 http://www.chembase.cn/molecule-75272.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methylquinoxaline-2,3-diol
IUPAC Traditional name
6-methylquinoxaline-2,3-diol
Synonyms
2,3-Dihydroxy-6-methylquinoxaline
CAS Number
6309-61-1
MDL Number
MFCD00457864
PubChem SID
162040190
PubChem CID
73225

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR11163 external link Add to cart Please log in.
Data Source Data ID
PubChem 73225 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.367721  H Acceptors
H Donor LogD (pH = 5.5) 2.394283 
LogD (pH = 7.4) 2.394238  Log P 2.3942842 
Molar Refractivity 47.0804 cm3 Polarizability 19.029268 Å3
Polar Surface Area 66.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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