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849830-17-7 molecular structure
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tert-butyl N-(6-iodopyridin-2-yl)carbamate

ChemBase ID: 21385
Molecular Formular: C10H13IN2O2
Molecular Mass: 320.12689
Monoisotopic Mass: 320.00217567
SMILES and InChIs

SMILES:
C(=O)(Nc1cccc(n1)I)OC(C)(C)C
Canonical SMILES:
O=C(Nc1cccc(n1)I)OC(C)(C)C
InChI:
InChI=1S/C10H13IN2O2/c1-10(2,3)15-9(14)13-8-6-4-5-7(11)12-8/h4-6H,1-3H3,(H,12,13,14)
InChIKey:
FNFCSNUZLDAMEG-UHFFFAOYSA-N

Cite this record

CBID:21385 http://www.chembase.cn/molecule-21385.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(6-iodopyridin-2-yl)carbamate
IUPAC Traditional name
tert-butyl N-(6-iodopyridin-2-yl)carbamate
Synonyms
(6-Iodo-pyridin-2-yl)-carbamic acid tert-butyl ester
(6-Iodo-pyridin-2-yl)-carbamic acid tert-butyl ester
CAS Number
849830-17-7
MDL Number
MFCD07779510
PubChem SID
160984692
PubChem CID
24229165

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.860432  H Acceptors
H Donor LogD (pH = 5.5) 3.2225223 
LogD (pH = 7.4) 3.2225227  Log P 3.2225242 
Molar Refractivity 67.5774 cm3 Polarizability 25.860733 Å3
Polar Surface Area 51.22 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
98% expand Show data source
Empirical Formula (Hill Notation)
C10H13IN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000339 external link
Other Notes
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Legal Information
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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