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948291-03-0 molecular structure
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7-methylquinoline-2,3-dicarboxylic acid

ChemBase ID: 805326
Molecular Formular: C12H9NO4
Molecular Mass: 231.20416
Monoisotopic Mass: 231.05315777
SMILES and InChIs

SMILES:
c1(cc2c(cc1)cc(c(n2)C(=O)O)C(=O)O)C
Canonical SMILES:
Cc1ccc2c(c1)nc(c(c2)C(=O)O)C(=O)O
InChI:
InChI=1S/C12H9NO4/c1-6-2-3-7-5-8(11(14)15)10(12(16)17)13-9(7)4-6/h2-5H,1H3,(H,14,15)(H,16,17)
InChIKey:
KSUMYWMNVADYCX-UHFFFAOYSA-N

Cite this record

CBID:805326 http://www.chembase.cn/molecule-805326.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methylquinoline-2,3-dicarboxylic acid
IUPAC Traditional name
7-methylquinoline-2,3-dicarboxylic acid
Synonyms
7-METHYLQUINOLINE-2,3-DICARBOXYLIC ACID
CAS Number
948291-03-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22615 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O22615 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.37563267  H Acceptors
H Donor LogD (pH = 5.5) -0.64613104 
LogD (pH = 7.4) -3.476627  Log P 1.5108699 
Molar Refractivity 59.1609 cm3 Polarizability 23.387344 Å3
Polar Surface Area 87.49 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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