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15821-13-3 molecular structure
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2-methylquinoline-4-carboxamide

ChemBase ID: 60416
Molecular Formular: C11H10N2O
Molecular Mass: 186.2099
Monoisotopic Mass: 186.07931295
SMILES and InChIs

SMILES:
c1(C(=O)N)c2c(nc(c1)C)cccc2
Canonical SMILES:
Cc1nc2ccccc2c(c1)C(=O)N
InChI:
InChI=1S/C11H10N2O/c1-7-6-9(11(12)14)8-4-2-3-5-10(8)13-7/h2-6H,1H3,(H2,12,14)
InChIKey:
GPTOAZYKFYMYMW-UHFFFAOYSA-N

Cite this record

CBID:60416 http://www.chembase.cn/molecule-60416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylquinoline-4-carboxamide
IUPAC Traditional name
2-methylquinoline-4-carboxamide
Synonyms
2-Methylquinoline-4-carboxamide
2-Methyl-quinoline-4-carboxylic acid amide
CAS Number
15821-13-3
MDL Number
MFCD00023982
PubChem SID
162026157
PubChem CID
85122

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 85122 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.653073  H Acceptors
H Donor LogD (pH = 5.5) 1.1081496 
LogD (pH = 7.4) 1.1128507  Log P 1.112911 
Molar Refractivity 53.6492 cm3 Polarizability 21.558603 Å3
Polar Surface Area 55.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
246 - 248°C expand Show data source
Hydrophobicity(logP)
1.677 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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