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125735-40-2

125735-40-2 Structure

125735-40-2 Structure
IdentificationBack Directory
[Name]

1-Benzhydryl-3-iodoazetidine
[CAS]

125735-40-2
[Synonyms]

1-Benzhydryl-3-iodoazetidine
N-Benzhydryl-3-iodoazetidine
3-Iodo-N-benzhydrylazetidine
Azetidine, 1-(diphenylMethyl)-3-iodo-
[Molecular Formula]

C16H16IN
[MDL Number]

MFCD08062427
[MOL File]

125735-40-2.mol
[Molecular Weight]

349.21
Chemical PropertiesBack Directory
[Melting point ]

101~102℃
[Boiling point ]

377℃
[density ]

1.55
[Fp ]

182℃
[storage temp. ]

2-8°C(protect from light)
[pka]

6.16±0.10(Predicted)
[Appearance]

White to yellow Solid
[InChI]

InChI=1S/C16H16IN/c17-15-11-18(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
[InChIKey]

IBCVAYQWXMWFLD-UHFFFAOYSA-N
[SMILES]

N1(C(C2=CC=CC=C2)C2=CC=CC=C2)CC(I)C1
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319
[Precautionary statements ]

P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
[HS Code ]

2933998090
Hazard InformationBack Directory
[Uses]

1-Benzhydryl-3-iodoazetidine is a useful research reagent used in the synthetic preparation of other pharmacologically active molecules.
[Synthesis]

1-(Diphenylmethyl)-3-azetidinyl methanesulfonate

33301-41-6

1-Benzhydryl-3-iodoazetidine

125735-40-2

Step 1: Potassium iodide (530 mg, 3.14 mmol) was added to a mixed solution of 1-diphenylmethyl-3-methanesulfonic acid azetidine (500 mg, 1.57 mmol) in water (2.5 mL) and 1,2-dimethoxyethane (2.5 mL). The reaction mixture was stirred at room temperature and then heated to reflux and stirred continuously for 3 hours. After the reaction was completed, it was cooled to room temperature and diluted with water (50 mL) and ethyl acetate (50 mL). The aqueous phase was separated and extracted with ethyl acetate (2 x 70 mL). The organic phases were combined, washed with saturated sodium chloride solution (40 mL), dried over anhydrous sodium sulfate, filtered and concentrated to dryness to give 1-diphenylmethyl-3-iodoazetidine as a yellow solid (550 mg, 100% yield).LCMS (ESI-APCI) m/z 350.0 (M + H)+.

[References]

[1] Patent: WO2011/61214, 2011, A1. Location in patent: Page/Page column 159-160
[2] Patent: EP992493, 2000, A1
[3] Patent: EP962457, 1999, A1
Spectrum DetailBack Directory
[Spectrum Detail]

1-Benzhydryl-3-iodoazetidine(125735-40-2)1HNMR
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