Home > Compound List > Compound details
127446-31-5 molecular structure
click picture or here to close

N-(3-formyl-5-methylpyridin-2-yl)-2,2-dimethylpropanamide

ChemBase ID: 50548
Molecular Formular: C12H16N2O2
Molecular Mass: 220.26764
Monoisotopic Mass: 220.12117776
SMILES and InChIs

SMILES:
c1(cnc(c(c1)C=O)NC(=O)C(C)(C)C)C
Canonical SMILES:
O=Cc1cc(C)cnc1NC(=O)C(C)(C)C
InChI:
InChI=1S/C12H16N2O2/c1-8-5-9(7-15)10(13-6-8)14-11(16)12(2,3)4/h5-7H,1-4H3,(H,13,14,16)
InChIKey:
HMOHLNKCBWHRFI-UHFFFAOYSA-N

Cite this record

CBID:50548 http://www.chembase.cn/molecule-50548.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-formyl-5-methylpyridin-2-yl)-2,2-dimethylpropanamide
IUPAC Traditional name
N-(3-formyl-5-methylpyridin-2-yl)-2,2-dimethylpropanamide
Synonyms
N-(3-Formyl-5-methylpyridin-2-yl)pivalamide
N-(3-Formyl-5-methylpyridin-2-yl)pivalamide
CAS Number
127446-31-5
MDL Number
MFCD13176641
PubChem SID
162055311
PubChem CID
14708117

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14708117 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.649752  H Acceptors
H Donor LogD (pH = 5.5) 3.259406 
LogD (pH = 7.4) 3.26313  Log P 3.2632015 
Molar Refractivity 64.4052 cm3 Polarizability 23.50462 Å3
Polar Surface Area 59.06 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
Empirical Formula (Hill Notation)
C12H16N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000733 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com
Legal Information
Product of Adesis

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle