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117-57-7 molecular structure
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3-hydroxy-2-methylquinoline-4-carboxylic acid

ChemBase ID: 101607
Molecular Formular: C11H9NO3
Molecular Mass: 203.19406
Monoisotopic Mass: 203.05824315
SMILES and InChIs

SMILES:
c1(c(c(nc2c1cccc2)C)O)C(=O)O
Canonical SMILES:
OC(=O)c1c(O)c(C)nc2c1cccc2
InChI:
InChI=1S/C11H9NO3/c1-6-10(13)9(11(14)15)7-4-2-3-5-8(7)12-6/h2-5,13H,1H3,(H,14,15)
InChIKey:
RVGATDHHYVSTQG-UHFFFAOYSA-N

Cite this record

CBID:101607 http://www.chembase.cn/molecule-101607.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-2-methylquinoline-4-carboxylic acid
IUPAC Traditional name
3-hydroxy-2-methylquinoline-4-carboxylic acid
Synonyms
3-hydroxy-2-methylquinoline-4-carboxylic acid
3-Hydroxy-2-methyl-4-quinolinecarboxylic acid
2-甲基-3-羟基喹啉-4-羧酸
CAS Number
117-57-7
EC Number
204-198-1
MDL Number
MFCD00044850
PubChem SID
162088845
24851042
PubChem CID
67024

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 67024 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.420728  H Acceptors
H Donor LogD (pH = 5.5) 0.09732973 
LogD (pH = 7.4) -1.1557482  Log P 1.7058494 
Molar Refractivity 53.8079 cm3 Polarizability 21.639599 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
235 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C11H9NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 183245 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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