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84906-81-0 molecular structure
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2-hydroxyquinoline-4-carboxylic acid

ChemBase ID: 24672
Molecular Formular: C10H7NO3
Molecular Mass: 189.16748
Monoisotopic Mass: 189.04259309
SMILES and InChIs

SMILES:
c1(C(=O)O)c2c(nc(c1)O)cccc2
Canonical SMILES:
Oc1nc2ccccc2c(c1)C(=O)O
InChI:
InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)
InChIKey:
MFSHNFBQNVGXJX-UHFFFAOYSA-N

Cite this record

CBID:24672 http://www.chembase.cn/molecule-24672.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxyquinoline-4-carboxylic acid
IUPAC Traditional name
cinchoninic acid, 2-hydroxy-
Synonyms
2-Hydroxy-quinoline-4-carboxylic acid
1,2-Dihydro-2-oxoquinoline-4-carboxylic acid
2-Hydroxycinchoninic acid
2-Hydroxyquinoline-4-carboxylic acid
2-Hydroxyquinoline-4-carboxylic acid
2-羟基喹啉-4-羧酸
CAS Number
84906-81-0
15733-89-8
EC Number
239-827-9
MDL Number
MFCD00023942
PubChem SID
160987979
24885243
PubChem CID
85076

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5383117  H Acceptors
H Donor LogD (pH = 5.5) 0.12443464 
LogD (pH = 7.4) -1.2842952  Log P 2.0793755 
Molar Refractivity 49.5299 cm3 Polarizability 19.87733 Å3
Polar Surface Area 70.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C expand Show data source
350 - 352°C expand Show data source
Hydrophobicity(logP)
2.522 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H7NO3 expand Show data source

DETAILS

DETAILS

InterBioScreen InterBioScreen Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 674869 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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