Home > Compound List > Compound details
405939-28-8 molecular structure
click picture or here to close

tert-butyl N-(4-iodopyridin-2-yl)carbamate

ChemBase ID: 21451
Molecular Formular: C10H13IN2O2
Molecular Mass: 320.12689
Monoisotopic Mass: 320.00217567
SMILES and InChIs

SMILES:
C(=O)(Nc1cc(ccn1)I)OC(C)(C)C
Canonical SMILES:
O=C(Nc1nccc(c1)I)OC(C)(C)C
InChI:
InChI=1S/C10H13IN2O2/c1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8/h4-6H,1-3H3,(H,12,13,14)
InChIKey:
TTYADBPTZJSAMH-UHFFFAOYSA-N

Cite this record

CBID:21451 http://www.chembase.cn/molecule-21451.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(4-iodopyridin-2-yl)carbamate
IUPAC Traditional name
tert-butyl N-(4-iodopyridin-2-yl)carbamate
Synonyms
(4-Iodo-pyridin-2-yl)-carbamic acid tert-butyl ester
(4-Iodo-pyridin-2-yl)-carbamic acid tert-butyl ester
CAS Number
405939-28-8
MDL Number
MFCD08235129
PubChem SID
160984758
PubChem CID
11484026

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.856349  H Acceptors
H Donor LogD (pH = 5.5) 3.1894255 
LogD (pH = 7.4) 3.1899288  Log P 3.1899366 
Molar Refractivity 67.8693 cm3 Polarizability 25.778397 Å3
Polar Surface Area 51.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
158-158.5°C expand Show data source
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
98% expand Show data source
Empirical Formula (Hill Notation)
C10H13IN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000360 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