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948289-56-3 molecular structure
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6-chloro-8-methylquinoline-3-carboxylic acid

ChemBase ID: 805278
Molecular Formular: C11H8ClNO2
Molecular Mass: 221.63972
Monoisotopic Mass: 221.02435618
SMILES and InChIs

SMILES:
c1c(c2c(cc1Cl)cc(cn2)C(=O)O)C
Canonical SMILES:
Clc1cc2cc(cnc2c(c1)C)C(=O)O
InChI:
InChI=1S/C11H8ClNO2/c1-6-2-9(12)4-7-3-8(11(14)15)5-13-10(6)7/h2-5H,1H3,(H,14,15)
InChIKey:
AZUBVKRZQUUAAX-UHFFFAOYSA-N

Cite this record

CBID:805278 http://www.chembase.cn/molecule-805278.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-8-methylquinoline-3-carboxylic acid
IUPAC Traditional name
6-chloro-8-methylquinoline-3-carboxylic acid
Synonyms
6-CHLORO-8-METHYLQUINOLINE-3-CARBOXYLIC ACID
CAS Number
948289-56-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22564 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O22564 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7703454  H Acceptors
H Donor LogD (pH = 5.5) 1.1457862 
LogD (pH = 7.4) -0.38274074  Log P 2.7862828 
Molar Refractivity 57.0815 cm3 Polarizability 22.897488 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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