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molecular formula C8H8O3 B119166 (S)-(+)-Mandelic acid CAS No. 17199-29-0

(S)-(+)-Mandelic acid

Cat. No. B119166
M. Wt: 152.15 g/mol
InChI Key: IWYDHOAUDWTVEP-UHFFFAOYSA-N
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Patent
US08530647B2

Procedure details

A suspension of 10 g of 10-methoxyiminostilbene in 250 ml dichloromethane was treated with 17.5 g of sodium cyanate and 24 g of mandelic acid and was heated to reflux for about 6-8 hrs. The reaction mixture was cooled to room temperature and the reaction mixture was washed with distilled water and aqueous sodium bicarbonate and further the organic layer was distilled off completely. The resulting residue was treated with isopropanol; separated solid was filtered and dried to give 10-methoxy carbamazepine.
Quantity
10 g
Type
reactant
Reaction Step One
Quantity
250 mL
Type
solvent
Reaction Step One
Name
sodium cyanate
Quantity
17.5 g
Type
reactant
Reaction Step Two
Quantity
24 g
Type
reactant
Reaction Step Two

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>ClCCl>[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|

Inputs

Step One
Name
Quantity
10 g
Type
reactant
Smiles
COC1=CC2=CC=CC=C2NC3=CC=CC=C31
Name
Quantity
250 mL
Type
solvent
Smiles
ClCCl
Step Two
Name
sodium cyanate
Quantity
17.5 g
Type
reactant
Smiles
[O-]C#N.[Na+]
Name
Quantity
24 g
Type
reactant
Smiles
C(C(O)C1=CC=CC=C1)(=O)O

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 6-8 hrs
Duration
7 (± 1) h
WASH
Type
WASH
Details
the reaction mixture was washed with distilled water and aqueous sodium bicarbonate
DISTILLATION
Type
DISTILLATION
Details
further the organic layer was distilled off completely
ADDITION
Type
ADDITION
Details
The resulting residue was treated with isopropanol
CUSTOM
Type
CUSTOM
Details
separated solid
FILTRATION
Type
FILTRATION
Details
was filtered
CUSTOM
Type
CUSTOM
Details
dried

Outcomes

Product
Name
Type
product
Smiles
COC1=CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N

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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