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887982-95-8 molecular structure
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6-(2,5-dimethylphenyl)pyridine-2-carboxylic acid

ChemBase ID: 811528
Molecular Formular: C14H13NO2
Molecular Mass: 227.25852
Monoisotopic Mass: 227.09462866
SMILES and InChIs

SMILES:
OC(=O)c1cccc(n1)c1c(ccc(c1)C)C
Canonical SMILES:
Cc1ccc(c(c1)c1cccc(n1)C(=O)O)C
InChI:
InChI=1S/C14H13NO2/c1-9-6-7-10(2)11(8-9)12-4-3-5-13(15-12)14(16)17/h3-8H,1-2H3,(H,16,17)
InChIKey:
RSJVFKOTQJBYLG-UHFFFAOYSA-N

Cite this record

CBID:811528 http://www.chembase.cn/molecule-811528.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(2,5-dimethylphenyl)pyridine-2-carboxylic acid
IUPAC Traditional name
6-(2,5-dimethylphenyl)pyridine-2-carboxylic acid
Synonyms
6-(2,5-DIMETHYLPHENYL)PICOLINIC ACID
CAS Number
887982-95-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30939 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O30939 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.9308859  H Acceptors
H Donor LogD (pH = 5.5) 1.9650018 
LogD (pH = 7.4) 0.53701544  Log P 2.8156333 
Molar Refractivity 65.6319 cm3 Polarizability 26.255362 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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