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14271-45-5 molecular structure
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1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid

ChemBase ID: 252989
Molecular Formular: C11H11NO3
Molecular Mass: 205.20994
Monoisotopic Mass: 205.07389322
SMILES and InChIs

SMILES:
N1(C(=O)CC(c2c1cccc2)C(=O)O)C
Canonical SMILES:
OC(=O)C1CC(=O)N(c2c1cccc2)C
InChI:
InChI=1S/C11H11NO3/c1-12-9-5-3-2-4-7(9)8(11(14)15)6-10(12)13/h2-5,8H,6H2,1H3,(H,14,15)
InChIKey:
BCKRBJBCJOYSLP-UHFFFAOYSA-N

Cite this record

CBID:252989 http://www.chembase.cn/molecule-252989.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
IUPAC Traditional name
1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxylic acid
Synonyms
1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
1-methyl-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxylic acid
CAS Number
14271-45-5
MDL Number
MFCD08691279
PubChem SID
164308899
PubChem CID
16227555

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16227555 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0175204  H Acceptors
H Donor LogD (pH = 5.5) -0.88923836 
LogD (pH = 7.4) -2.5455048  Log P 0.60342944 
Molar Refractivity 53.5417 cm3 Polarizability 20.543583 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
162 - 164°C expand Show data source
Hydrophobicity(logP)
0.655 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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