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14228-23-0 molecular structure
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2-(pyridin-4-yl)quinoline-4-carboxylic acid

ChemBase ID: 25646
Molecular Formular: C15H10N2O2
Molecular Mass: 250.2521
Monoisotopic Mass: 250.07422757
SMILES and InChIs

SMILES:
c1(cc(nc2c1cccc2)c1ccncc1)C(=O)O
Canonical SMILES:
OC(=O)c1cc(nc2c1cccc2)c1ccncc1
InChI:
InChI=1S/C15H10N2O2/c18-15(19)12-9-14(10-5-7-16-8-6-10)17-13-4-2-1-3-11(12)13/h1-9H,(H,18,19)
InChIKey:
IBXRRNLSWGROLA-UHFFFAOYSA-N

Cite this record

CBID:25646 http://www.chembase.cn/molecule-25646.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyridin-4-yl)quinoline-4-carboxylic acid
IUPAC Traditional name
2-(pyridin-4-yl)quinoline-4-carboxylic acid
Synonyms
2-Pyridin-4-yl-quinoline-4-carboxylic acid
2-Pyridin-4-ylquinoline-4-carboxylic acid
2-(pyridin-4-yl)quinoline-4-carboxylic acid
CAS Number
14228-23-0
MDL Number
MFCD00687610
PubChem SID
160988953
PubChem CID
26587

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4110312  H Acceptors
H Donor LogD (pH = 5.5) 0.7586184 
LogD (pH = 7.4) -0.71252686  Log P 1.7615913 
Molar Refractivity 69.8428 cm3 Polarizability 29.377205 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
308 - 310°C expand Show data source
Hydrophobicity(logP)
2.881 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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