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133609-28-6 molecular structure
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3-cyano-4-phenylpyridine-2-carboxylic acid

ChemBase ID: 112997
Molecular Formular: C13H8N2O2
Molecular Mass: 224.21482
Monoisotopic Mass: 224.05857751
SMILES and InChIs

SMILES:
c1(c(C(=O)O)nccc1c1ccccc1)C#N
Canonical SMILES:
N#Cc1c(ccnc1C(=O)O)c1ccccc1
InChI:
InChI=1S/C13H8N2O2/c14-8-11-10(9-4-2-1-3-5-9)6-7-15-12(11)13(16)17/h1-7H,(H,16,17)
InChIKey:
WTYDFXYNGZNGEK-UHFFFAOYSA-N

Cite this record

CBID:112997 http://www.chembase.cn/molecule-112997.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-cyano-4-phenylpyridine-2-carboxylic acid
IUPAC Traditional name
3-cyano-4-phenylpyridine-2-carboxylic acid
Synonyms
3-cyano-4-phenylpyridine-2-carboxylic acid
CAS Number
133609-28-6
PubChem SID
162097915
PubChem CID
14825888

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Key Organics
KG-0710 external link Add to cart Please log in.
Data Source Data ID
PubChem 14825888 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3155107  H Acceptors
H Donor LogD (pH = 5.5) 0.0041344054 
LogD (pH = 7.4) -1.146824  Log P 2.302328 
Molar Refractivity 61.6431 cm3 Polarizability 24.54658 Å3
Polar Surface Area 73.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
172 (dec) °C expand Show data source
Purity
>97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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