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116734-21-5 molecular structure
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2-(4-methoxyphenyl)-7-methylquinoline-4-carboxylic acid

ChemBase ID: 101602
Molecular Formular: C18H15NO3
Molecular Mass: 293.3166
Monoisotopic Mass: 293.10519335
SMILES and InChIs

SMILES:
n1c2c(c(cc1c1ccc(cc1)OC)C(=O)O)ccc(c2)C
Canonical SMILES:
COc1ccc(cc1)c1nc2cc(C)ccc2c(c1)C(=O)O
InChI:
InChI=1S/C18H15NO3/c1-11-3-8-14-15(18(20)21)10-16(19-17(14)9-11)12-4-6-13(22-2)7-5-12/h3-10H,1-2H3,(H,20,21)
InChIKey:
QGYSRDDVLFRRHR-UHFFFAOYSA-N

Cite this record

CBID:101602 http://www.chembase.cn/molecule-101602.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methoxyphenyl)-7-methylquinoline-4-carboxylic acid
IUPAC Traditional name
2-(4-methoxyphenyl)-7-methylquinoline-4-carboxylic acid
Synonyms
2-(4-methoxyphenyl)-7-methylquinoline-4-carboxylic acid
CAS Number
116734-21-5
MDL Number
MFCD00178335
PubChem SID
162087974
PubChem CID
285475

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 285475 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5943527  H Acceptors
H Donor LogD (pH = 5.5) 2.246412 
LogD (pH = 7.4) 0.82187945  Log P 4.0304465 
Molar Refractivity 83.5041 cm3 Polarizability 34.550877 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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