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19060-64-1 molecular structure
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N-(4-aminophenyl)pyridine-3-carboxamide

ChemBase ID: 14157
Molecular Formular: C12H11N3O
Molecular Mass: 213.23524
Monoisotopic Mass: 213.09021199
SMILES and InChIs

SMILES:
c1(C(=O)Nc2ccc(cc2)N)cccnc1
Canonical SMILES:
Nc1ccc(cc1)NC(=O)c1cccnc1
InChI:
InChI=1S/C12H11N3O/c13-10-3-5-11(6-4-10)15-12(16)9-2-1-7-14-8-9/h1-8H,13H2,(H,15,16)
InChIKey:
PYIOLOFFPBBNGV-UHFFFAOYSA-N

Cite this record

CBID:14157 http://www.chembase.cn/molecule-14157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-aminophenyl)pyridine-3-carboxamide
IUPAC Traditional name
N-(4-aminophenyl)pyridine-3-carboxamide
Synonyms
N-(4-Amino-phenyl)-nicotinamide
N-(4-aminophenyl)nicotinamide
CAS Number
19060-64-1
MDL Number
MFCD02585681
PubChem SID
160977464
PubChem CID
1133063

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1133063 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.152722  H Acceptors
H Donor LogD (pH = 5.5) 1.0071017 
LogD (pH = 7.4) 1.0183867  Log P 1.0185323 
Molar Refractivity 64.135 cm3 Polarizability 23.176632 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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