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molecular formula C3H6IN3 B8455560 1-Azido-3-iodopropane

1-Azido-3-iodopropane

Cat. No. B8455560
M. Wt: 211.00 g/mol
InChI Key: GTBCENNLSAZFSM-UHFFFAOYSA-N
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Patent
US06958325B2

Procedure details

Monoquaternary spermine containing hydrophilic head-group was prepared in a similar way to compound 3. Briefly, TriBoc-Spermine was reacted with excess of 1-azido-3-iodo-propane in the presence of excess TBA. The resulting quaternarized derivative was hydrogenised under (Pd—C) and Boc protecting group were removed using gaseous HCl in dry methanol.
[Compound]
Name
compound 3
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
TriBoc-Spermine
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Quantity
0 (± 1) mol
Type
catalyst
Reaction Step Three

Identifiers

REACTION_CXSMILES
C([CH:8]([CH2:24][CH2:25][NH:26][CH2:27][CH2:28][CH2:29][CH2:30][NH:31][CH2:32][CH2:33][CH2:34][NH2:35])[N:9](C(OC(C)(C)C)=O)C(OC(C)(C)C)=O)(OC(C)(C)C)=O.N(CCCI)=[N+]=[N-]>[Pd]>[NH2:35][CH2:34][CH2:33][CH2:32][NH:31][CH2:30][CH2:29][CH2:28][CH2:27][NH:26][CH2:25][CH2:24][CH2:8][NH2:9]

Inputs

Step One
Name
compound 3
Quantity
0 (± 1) mol
Type
reactant
Smiles
Step Two
Name
TriBoc-Spermine
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(=O)(OC(C)(C)C)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCNCCCCNCCCN
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
N(=[N+]=[N-])CCCI
Step Three
Name
Quantity
0 (± 1) mol
Type
catalyst
Smiles
[Pd]

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

CUSTOM
Type
CUSTOM
Details
were removed

Outcomes

Product
Name
Type
product
Smiles
NCCCNCCCCNCCCN

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
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