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1189975-18-5 molecular structure
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4-(4-aminophenoxy)-N-(2H3)methylpyridine-2-carboxamide

ChemBase ID: 160379
Molecular Formular: C13H13N3O2
Molecular Mass: 243.26122
Monoisotopic Mass: 243.10077667
SMILES and InChIs

SMILES:
O(c1ccnc(c1)C(=O)NC)c1ccc(cc1)N
Canonical SMILES:
CNC(=O)c1nccc(c1)Oc1ccc(cc1)N
InChI:
InChI=1S/C13H13N3O2/c1-15-13(17)12-8-11(6-7-16-12)18-10-4-2-9(14)3-5-10/h2-8H,14H2,1H3,(H,15,17)
InChIKey:
RXZZBPYPZLAEFC-UHFFFAOYSA-N

Cite this record

CBID:160379 http://www.chembase.cn/molecule-160379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-aminophenoxy)-N-(2H3)methylpyridine-2-carboxamide
IUPAC Traditional name
4-(4-aminophenoxy)-N-(2H3)methylpyridine-2-carboxamide
Synonyms
4-(4-Aminophenoxy)-N-(methyl-d3)-2-pyridinecarboxamide
4-(4-Aminophenoxy)-N-(methyl-d3)picolinamide
4-[[2-[N-(Methyl-d3)carbamoyl]-4-pyridyl]oxy]aniline
[4-(4-Aminophenoxy)(2-pyridyl)]-N-(methyl-d3)carboxamide
CAS Number
1189975-18-5
PubChem SID
162254514
PubChem CID
46780323

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A618942 external link Add to cart
PubChem 46780323 external link
Data Source Data ID Price
TRC
A618942 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780323 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.995762  H Acceptors
H Donor LogD (pH = 5.5) 0.8709977 
LogD (pH = 7.4) 0.8868947  Log P 0.8871013 
Molar Refractivity 68.4454 cm3 Polarizability 25.580204 Å3
Polar Surface Area 77.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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