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35966-16-6 molecular structure
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8-chloro-4-hydroxyquinoline-3-carboxylic acid

ChemBase ID: 123006
Molecular Formular: C10H6ClNO3
Molecular Mass: 223.61254
Monoisotopic Mass: 223.00362074
SMILES and InChIs

SMILES:
c1(c(c2c(nc1)c(Cl)ccc2)O)C(=O)O
Canonical SMILES:
OC(=O)c1cnc2c(c1O)cccc2Cl
InChI:
InChI=1S/C10H6ClNO3/c11-7-3-1-2-5-8(7)12-4-6(9(5)13)10(14)15/h1-4H,(H,12,13)(H,14,15)
InChIKey:
MQDCOKGAQYWIDE-UHFFFAOYSA-N

Cite this record

CBID:123006 http://www.chembase.cn/molecule-123006.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-chloro-4-hydroxyquinoline-3-carboxylic acid
IUPAC Traditional name
8-chloro-4-hydroxyquinoline-3-carboxylic acid
Synonyms
8-chloro-4-hydroxyquinoline-3-carboxylic acid
CAS Number
35966-16-6
PubChem SID
162217359
PubChem CID
270753

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 270753 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.467879  H Acceptors
H Donor LogD (pH = 5.5) 0.7137993 
LogD (pH = 7.4) -0.646534  Log P 2.7389627 
Molar Refractivity 54.0212 cm3 Polarizability 21.795368 Å3
Polar Surface Area 70.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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