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104096-15-3 molecular structure
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3-phenylpyridine-4-carboxylic acid

ChemBase ID: 795685
Molecular Formular: C12H9NO2
Molecular Mass: 199.20536
Monoisotopic Mass: 199.06332853
SMILES and InChIs

SMILES:
OC(=O)c1c(cncc1)c1ccccc1
Canonical SMILES:
OC(=O)c1ccncc1c1ccccc1
InChI:
InChI=1S/C12H9NO2/c14-12(15)10-6-7-13-8-11(10)9-4-2-1-3-5-9/h1-8H,(H,14,15)
InChIKey:
SCKFWWNHOUWPSF-UHFFFAOYSA-N

Cite this record

CBID:795685 http://www.chembase.cn/molecule-795685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-phenylpyridine-4-carboxylic acid
IUPAC Traditional name
3-phenylpyridine-4-carboxylic acid
Synonyms
3-Phenylisonicotinic acid
CAS Number
104096-15-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O98 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O98 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6473825  H Acceptors
H Donor LogD (pH = 5.5) 0.12973309 
LogD (pH = 7.4) -1.2947452  Log P 1.8487809 
Molar Refractivity 56.2935 cm3 Polarizability 22.72117 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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