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25519-55-5 molecular structure
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3-methylquinoxaline-2-carbaldehyde

ChemBase ID: 174236
Molecular Formular: C10H8N2O
Molecular Mass: 172.18332
Monoisotopic Mass: 172.06366289
SMILES and InChIs

SMILES:
c1ccc2c(c1)nc(c(n2)C)C=O
Canonical SMILES:
O=Cc1nc2ccccc2nc1C
InChI:
InChI=1S/C10H8N2O/c1-7-10(6-13)12-9-5-3-2-4-8(9)11-7/h2-6H,1H3
InChIKey:
AZIGGTBMCCWNPW-UHFFFAOYSA-N

Cite this record

CBID:174236 http://www.chembase.cn/molecule-174236.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylquinoxaline-2-carbaldehyde
IUPAC Traditional name
3-methylquinoxaline-2-carbaldehyde
Synonyms
3-Methyl-2-quinoxalinecarboxaldehyde
3-methyl-2-quinoxalinecarbaldehyde
CAS Number
25519-55-5
MDL Number
MFCD02110485
PubChem SID
164230146
PubChem CID
588800

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 588800 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8174603  LogD (pH = 7.4) 1.8174936 
Log P 1.817494  Molar Refractivity 48.2407 cm3
Polarizability 19.73544 Å3 Polar Surface Area 42.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M326050 external link
Intermediate for the preparation of 3-Methyl-quinoxaline-2-carboxylic Acid.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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