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63556-12-7 molecular structure
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N-(3-aminophenyl)pyridine-3-carboxamide

ChemBase ID: 45513
Molecular Formular: C12H11N3O
Molecular Mass: 213.23524
Monoisotopic Mass: 213.09021199
SMILES and InChIs

SMILES:
C(=O)(c1cnccc1)Nc1cc(N)ccc1
Canonical SMILES:
Nc1cccc(c1)NC(=O)c1cccnc1
InChI:
InChI=1S/C12H11N3O/c13-10-4-1-5-11(7-10)15-12(16)9-3-2-6-14-8-9/h1-8H,13H2,(H,15,16)
InChIKey:
AOFYAWXZEPQFIW-UHFFFAOYSA-N

Cite this record

CBID:45513 http://www.chembase.cn/molecule-45513.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-aminophenyl)pyridine-3-carboxamide
IUPAC Traditional name
N-(3-aminophenyl)pyridine-3-carboxamide
Synonyms
N-(3-Aminophenyl)nicotinamide
CAS Number
63556-12-7
MDL Number
MFCD09045986
PubChem SID
162050276
PubChem CID
16773629

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.412728  H Acceptors
H Donor LogD (pH = 5.5) 1.007004 
LogD (pH = 7.4) 1.0183855  Log P 1.0185323 
Molar Refractivity 64.135 cm3 Polarizability 23.177757 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
155 - 157°C expand Show data source
Hydrophobicity(logP)
0.67 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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