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43071-45-0 molecular structure
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3-methyl-2-phenylquinoline-4-carboxylic acid

ChemBase ID: 25312
Molecular Formular: C17H13NO2
Molecular Mass: 263.29062
Monoisotopic Mass: 263.09462866
SMILES and InChIs

SMILES:
n1c(c(c(c2c1cccc2)C(=O)O)C)c1ccccc1
Canonical SMILES:
OC(=O)c1c(C)c(nc2c1cccc2)c1ccccc1
InChI:
InChI=1S/C17H13NO2/c1-11-15(17(19)20)13-9-5-6-10-14(13)18-16(11)12-7-3-2-4-8-12/h2-10H,1H3,(H,19,20)
InChIKey:
ZSVACLAZDFXWQG-UHFFFAOYSA-N

Cite this record

CBID:25312 http://www.chembase.cn/molecule-25312.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-2-phenylquinoline-4-carboxylic acid
IUPAC Traditional name
3-methyl-2-phenylquinoline-4-carboxylic acid
Synonyms
3-Methyl-2-phenylquinoline-4-carboxylic acid
3-Methyl-2-phenyl-quinoline-4-carboxylic acid
CAS Number
43071-45-0
MDL Number
MFCD00578117
PubChem SID
160988619
PubChem CID
673710

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 673710 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4137866  H Acceptors
H Donor LogD (pH = 5.5) 2.224002 
LogD (pH = 7.4) 0.9260739  Log P 4.1425905 
Molar Refractivity 77.0409 cm3 Polarizability 32.084846 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
235 - 237°C expand Show data source
Hydrophobicity(logP)
4.18 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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