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887982-11-8 molecular structure
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6-(3-methoxyphenyl)pyridine-2-carboxylic acid

ChemBase ID: 811511
Molecular Formular: C13H11NO3
Molecular Mass: 229.23134
Monoisotopic Mass: 229.07389322
SMILES and InChIs

SMILES:
n1c(cccc1c1cc(ccc1)OC)C(=O)O
Canonical SMILES:
COc1cccc(c1)c1cccc(n1)C(=O)O
InChI:
InChI=1S/C13H11NO3/c1-17-10-5-2-4-9(8-10)11-6-3-7-12(14-11)13(15)16/h2-8H,1H3,(H,15,16)
InChIKey:
UTSGKGBUZVHCBL-UHFFFAOYSA-N

Cite this record

CBID:811511 http://www.chembase.cn/molecule-811511.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(3-methoxyphenyl)pyridine-2-carboxylic acid
IUPAC Traditional name
6-(3-methoxyphenyl)pyridine-2-carboxylic acid
Synonyms
6-(3-METHOXYPHENYL)PYRIDINE-2-CARBOXYLIC ACID
CAS Number
887982-11-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30921 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O30921 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.9407411  H Acceptors
H Donor LogD (pH = 5.5) 0.772166 
LogD (pH = 7.4) -0.64366525  Log P 1.5204328 
Molar Refractivity 62.0127 cm3 Polarizability 25.22714 Å3
Polar Surface Area 59.42 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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