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486-74-8 molecular structure
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quinoline-4-carboxylic acid

ChemBase ID: 55937
Molecular Formular: C10H7NO2
Molecular Mass: 173.16808
Monoisotopic Mass: 173.04767847
SMILES and InChIs

SMILES:
c1(C(=O)O)c2c(ncc1)cccc2
Canonical SMILES:
OC(=O)c1ccnc2c1cccc2
InChI:
InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)
InChIKey:
VQMSRUREDGBWKT-UHFFFAOYSA-N

Cite this record

CBID:55937 http://www.chembase.cn/molecule-55937.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
quinoline-4-carboxylic acid
IUPAC Traditional name
quinoline-4-carboxylic acid
Synonyms
Quinoline-4-carboxylic acid
4-Quinolinecarboxylic acid
4-Quinolinecarboxylic acid
Cinchoninic acid
Quinoline-4-carboxylic acid
喹啉-4-羧酸
喹啉-4-甲酸
CAS Number
486-74-8
EC Number
207-640-1
MDL Number
MFCD00006782
Beilstein Number
5224
PubChem SID
24850356
162060700
24853584
PubChem CID
10243

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6115139  H Acceptors
H Donor LogD (pH = 5.5) -0.1360688 
LogD (pH = 7.4) -1.5647172  Log P 1.6291624 
Molar Refractivity 47.2355 cm3 Polarizability 19.275501 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
253-255°C expand Show data source
253-257°C expand Show data source
254-255 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
GD3850000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
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
≥97.0% (T) expand Show data source
97% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C10H7NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 174823 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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