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molecular formula CHNNaO B049988 Sodium cyanate CAS No. 917-61-3

Sodium cyanate

Cat. No. B049988
M. Wt: 66.015 g/mol
InChI Key: VXCSPBPIGBJXJR-UHFFFAOYSA-N
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Patent
US08530647B2

Procedure details

A suspension of 10 g of 10-methoxyiminostilbene in 200 ml toluene was treated with 20 g of sodium cyanate and 39 g of mandelic acid and was heated to reflux for about 10 hrs. The reaction mixture was cooled to room temperature and charged with sodium hydroxide solution and maintained for 19 hrs. The resulting suspension was filtered, washed with water and dried to give 10 g of 10-methoxy carbamazepine.
Quantity
10 g
Type
reactant
Reaction Step One
Quantity
200 mL
Type
solvent
Reaction Step One
Name
sodium cyanate
Quantity
20 g
Type
reactant
Reaction Step Two
Quantity
39 g
Type
reactant
Reaction Step Two
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three

Identifiers

REACTION_CXSMILES
[CH3:1][O:2][C:3]1[C:17]2[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=2)[NH:11][C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=1.[O-:18][C:19]#[N:20].[Na+].C(O)(=O)C(C1C=CC=CC=1)O.[OH-].[Na+]>C1(C)C=CC=CC=1>[CH3:1][O:2][C:3]1[C:17]2[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=2)[N:11]([C:19]([NH2:20])=[O:18])[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=1 |f:1.2,4.5|

Inputs

Step One
Name
Quantity
10 g
Type
reactant
Smiles
COC1=CC2=CC=CC=C2NC3=CC=CC=C31
Name
Quantity
200 mL
Type
solvent
Smiles
C1(=CC=CC=C1)C
Step Two
Name
sodium cyanate
Quantity
20 g
Type
reactant
Smiles
[O-]C#N.[Na+]
Name
Quantity
39 g
Type
reactant
Smiles
C(C(O)C1=CC=CC=C1)(=O)O
Step Three
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
[OH-].[Na+]

Conditions

Temperature
Control Type
AMBIENT
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

TEMPERATURE
Type
TEMPERATURE
Details
was heated
TEMPERATURE
Type
TEMPERATURE
Details
to reflux for about 10 hrs
Duration
10 h
TEMPERATURE
Type
TEMPERATURE
Details
maintained for 19 hrs
Duration
19 h
FILTRATION
Type
FILTRATION
Details
The resulting suspension was filtered
WASH
Type
WASH
Details
washed with water
CUSTOM
Type
CUSTOM
Details
dried

Outcomes

Product
Name
Type
product
Smiles
COC1=CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N
Measurements
Type Value Analysis
AMOUNT: MASS 10 g
YIELD: CALCULATEDPERCENTYIELD 83.8%

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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