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948294-24-4 molecular structure
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5-chloro-8-methylquinoline-3-carboxylic acid

ChemBase ID: 805249
Molecular Formular: C11H8ClNO2
Molecular Mass: 221.63972
Monoisotopic Mass: 221.02435618
SMILES and InChIs

SMILES:
c1c(c2c(c(c1)Cl)cc(cn2)C(=O)O)C
Canonical SMILES:
OC(=O)c1cnc2c(c1)c(Cl)ccc2C
InChI:
InChI=1S/C11H8ClNO2/c1-6-2-3-9(12)8-4-7(11(14)15)5-13-10(6)8/h2-5H,1H3,(H,14,15)
InChIKey:
CMJTVPDKPRZDHT-UHFFFAOYSA-N

Cite this record

CBID:805249 http://www.chembase.cn/molecule-805249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-8-methylquinoline-3-carboxylic acid
IUPAC Traditional name
5-chloro-8-methylquinoline-3-carboxylic acid
Synonyms
5-CHLORO-8-METHYLQUINOLINE-3-CARBOXYLIC ACID
CAS Number
948294-24-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22535 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O22535 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7813928  H Acceptors
H Donor LogD (pH = 5.5) 1.1452968 
LogD (pH = 7.4) -0.38286704  Log P 2.768893 
Molar Refractivity 57.0815 cm3 Polarizability 22.906744 Å3
Polar Surface Area 50.19 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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