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1138443-84-1 molecular structure
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5-methoxy-N-phenylpyridine-3-carboxamide

ChemBase ID: 32497
Molecular Formular: C13H12N2O2
Molecular Mass: 228.24658
Monoisotopic Mass: 228.08987763
SMILES and InChIs

SMILES:
c1(cncc(c1)C(=O)Nc1ccccc1)OC
Canonical SMILES:
COc1cncc(c1)C(=O)Nc1ccccc1
InChI:
InChI=1S/C13H12N2O2/c1-17-12-7-10(8-14-9-12)13(16)15-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,16)
InChIKey:
JCZHMRPQYHZDCK-UHFFFAOYSA-N

Cite this record

CBID:32497 http://www.chembase.cn/molecule-32497.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-N-phenylpyridine-3-carboxamide
IUPAC Traditional name
5-methoxy-N-phenylpyridine-3-carboxamide
Synonyms
5-Methoxy-N-phenylnicotinamide
5-Methoxy-N-phenylnicotinamide
CAS Number
1138443-84-1
MDL Number
MFCD11857643
PubChem SID
160995804
PubChem CID
46736751

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.610843  H Acceptors
H Donor LogD (pH = 5.5) 1.6879977 
LogD (pH = 7.4) 1.6897618  Log P 1.6897869 
Molar Refractivity 65.8978 cm3 Polarizability 24.557219 Å3
Polar Surface Area 51.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C13H12N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000505 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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