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6041-97-0 molecular structure
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2-methyl-5-phenylpyridine-3-carboxylic acid

ChemBase ID: 814263
Molecular Formular: C13H11NO2
Molecular Mass: 213.23194
Monoisotopic Mass: 213.0789786
SMILES and InChIs

SMILES:
OC(=O)c1cc(cnc1C)c1ccccc1
Canonical SMILES:
OC(=O)c1cc(cnc1C)c1ccccc1
InChI:
InChI=1S/C13H11NO2/c1-9-12(13(15)16)7-11(8-14-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)
InChIKey:
ISSHEYKCVSYNEH-UHFFFAOYSA-N

Cite this record

CBID:814263 http://www.chembase.cn/molecule-814263.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-5-phenylpyridine-3-carboxylic acid
IUPAC Traditional name
2-methyl-5-phenylpyridine-3-carboxylic acid
Synonyms
2-methyl-5-phenylnicotinic acid
CAS Number
6041-97-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36421 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36421 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8858329  H Acceptors
H Donor LogD (pH = 5.5) 0.39030057 
LogD (pH = 7.4) -0.9793234  Log P 0.68136495 
Molar Refractivity 60.885 cm3 Polarizability 24.48239 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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