Home > Compound List > Compound details
944935-37-9 molecular structure
click picture or here to close

tert-butyl N-(5-iodo-4-methoxypyridin-2-yl)carbamate

ChemBase ID: 23788
Molecular Formular: C11H15IN2O3
Molecular Mass: 350.15287
Monoisotopic Mass: 350.01274035
SMILES and InChIs

SMILES:
c1(cnc(cc1OC)NC(=O)OC(C)(C)C)I
Canonical SMILES:
COc1cc(ncc1I)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C11H15IN2O3/c1-11(2,3)17-10(15)14-9-5-8(16-4)7(12)6-13-9/h5-6H,1-4H3,(H,13,14,15)
InChIKey:
DBHLXRWGUVAAOF-UHFFFAOYSA-N

Cite this record

CBID:23788 http://www.chembase.cn/molecule-23788.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(5-iodo-4-methoxypyridin-2-yl)carbamate
IUPAC Traditional name
tert-butyl N-(5-iodo-4-methoxypyridin-2-yl)carbamate
Synonyms
tert-Butyl 5-iodo-4-methoxypyridin-2-ylcarbamate
tert-Butyl 5-iodo-4-methoxypyridin-2-ylcarbamate
CAS Number
944935-37-9
MDL Number
MFCD09763662
PubChem SID
160987095
PubChem CID
24229210

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.809349  H Acceptors
H Donor LogD (pH = 5.5) 3.0277112 
LogD (pH = 7.4) 3.032206  Log P 3.0322652 
Molar Refractivity 74.3325 cm3 Polarizability 28.357761 Å3
Polar Surface Area 60.45 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)
C11H15IN2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000417 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