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492-27-3 molecular structure
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4-oxo-1,4-dihydroquinoline-2-carboxylic acid

ChemBase ID: 127987
Molecular Formular: C10H7NO3
Molecular Mass: 189.16748
Monoisotopic Mass: 189.04259309
SMILES and InChIs

SMILES:
O=c1c2c(cccc2)[nH]c(c1)C(=O)O
Canonical SMILES:
OC(=O)c1cc(=O)c2c([nH]1)cccc2
InChI:
InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
InChIKey:
HCZHHEIFKROPDY-UHFFFAOYSA-N

Cite this record

CBID:127987 http://www.chembase.cn/molecule-127987.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-oxo-1,4-dihydroquinoline-2-carboxylic acid
IUPAC Traditional name
acid, kynurenic
Synonyms
4-oxo-1,4-dihydroquinoline-2-carboxylic acid
Kinurenic acid
kynuronic acid
quinurenic acid
transtorine
Kynurenic acid
CAS Number
492-27-3
13593-94-7
MDL Number
MFCD00006753
PubChem SID
162222303
PubChem CID
3845
CHEBI ID
18344
CHEMBL
299155
Chemspider ID
3712
KEGG ID
C01717
Wikipedia Title
Kynurenic_acid

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-13998 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1660666  H Acceptors
H Donor LogD (pH = 5.5) -0.73092395 
LogD (pH = 7.4) -1.8651012  Log P 1.5775565 
Molar Refractivity 52.324 cm3 Polarizability 18.459864 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
249 - 251°C expand Show data source
282.5°C expand Show data source
Hydrophobicity(logP)
0.167 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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