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1258618-34-6 molecular structure
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3-(4-methoxyphenyl)pyridine-4-carboxylic acid

ChemBase ID: 290790
Molecular Formular: C13H11NO3
Molecular Mass: 229.23134
Monoisotopic Mass: 229.07389322
SMILES and InChIs

SMILES:
O=C(O)c1ccncc1c1ccc(OC)cc1
Canonical SMILES:
COc1ccc(cc1)c1cnccc1C(=O)O
InChI:
InChI=1S/C13H11NO3/c1-17-10-4-2-9(3-5-10)12-8-14-7-6-11(12)13(15)16/h2-8H,1H3,(H,15,16)
InChIKey:
WNLJXXVBGINPOS-UHFFFAOYSA-N

Cite this record

CBID:290790 http://www.chembase.cn/molecule-290790.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methoxyphenyl)pyridine-4-carboxylic acid
IUPAC Traditional name
3-(4-methoxyphenyl)pyridine-4-carboxylic acid
Synonyms
3-(4-Methoxyphenyl)isonicotinic acid
CAS Number
1258618-34-6
PubChem SID
180676321
PubChem CID
53222788

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230176 Please log in.
Data Source Data ID
PubChem 53222788 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6509643  H Acceptors
H Donor LogD (pH = 5.5) -0.02678824 
LogD (pH = 7.4) -1.45201  Log P 1.6883291 
Molar Refractivity 62.7567 cm3 Polarizability 25.221533 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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