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86696-72-2 molecular structure
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6-(4-methylphenyl)pyridine-2-carboxylic acid

ChemBase ID: 811509
Molecular Formular: C13H11NO2
Molecular Mass: 213.23194
Monoisotopic Mass: 213.0789786
SMILES and InChIs

SMILES:
n1c(cccc1c1ccc(cc1)C)C(=O)O
Canonical SMILES:
Cc1ccc(cc1)c1cccc(n1)C(=O)O
InChI:
InChI=1S/C13H11NO2/c1-9-5-7-10(8-6-9)11-3-2-4-12(14-11)13(15)16/h2-8H,1H3,(H,15,16)
InChIKey:
WEXUERZPCHAIKU-UHFFFAOYSA-N

Cite this record

CBID:811509 http://www.chembase.cn/molecule-811509.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(4-methylphenyl)pyridine-2-carboxylic acid
IUPAC Traditional name
6-(4-methylphenyl)pyridine-2-carboxylic acid
Synonyms
6-(4-METHYLPHENYL)PYRIDINE-2-CARBOXYLIC ACID
CAS Number
86696-72-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30919 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O30919 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.95080686  H Acceptors
H Donor LogD (pH = 5.5) 1.4305307 
LogD (pH = 7.4) 0.03438961  Log P 2.0550594 
Molar Refractivity 60.5907 cm3 Polarizability 24.48883 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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