ChemicalBook--->CAS DataBase List--->406913-93-7

406913-93-7

406913-93-7 Structure

406913-93-7 Structure
IdentificationBack Directory
[Name]

(2S)-1,4-Dioxan-2-yl-methanol
[CAS]

406913-93-7
[Synonyms]

(2S)-1,4-Dioxane-2-methanol
(S)-(1,4-Dioxan-2-yl)Methanol
1,4-Dioxane-2-methanol, (2S)-
(2S)-1,4-Dioxan-2-yl-methanol
(S)-2-(Hydroxymethyl)-1,4-dioxane
(2S)-1,4-Dioxan-2-yl-methanol, (2S)-1
Nantong Advanced Biomedical Technology Co., Ltd
[Molecular Formula]

C5H10O3
[MDL Number]

MFCD16652371
[MOL File]

406913-93-7.mol
[Molecular Weight]

118.13
Chemical PropertiesBack Directory
[Boiling point ]

208.2±15.0 °C(Predicted)
[density ]

1.102
[storage temp. ]

Sealed in dry,2-8°C
[pka]

14.24±0.10(Predicted)
[Appearance]

Colorless to light yellow Liquid
[InChI]

InChI=1S/C5H10O3/c6-3-5-4-7-1-2-8-5/h5-6H,1-4H2/t5-/m0/s1
[InChIKey]

CMEPUAROFJSGJN-YFKPBYRVSA-N
[SMILES]

O1CCOC[C@@H]1CO
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H335-H315-H319
[Precautionary statements ]

P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
[RIDADR ]

UN1993
Spectrum DetailBack Directory
[Spectrum Detail]

(2S)-1,4-Dioxan-2-yl-methanol(406913-93-7)1HNMR
Hazard InformationBack Directory
[Synthesis]

1,4-Dioxane, 2-[(phenylmethoxy)methyl]-, (2S)-

917882-63-4

(2S)-1,4-Dioxan-2-yl-methanol

406913-93-7

General procedure for the synthesis of (S)-(1,4-dioxan-2-yl)methanol from the compound (CAS: 917882-63-4): palladium carbon (10% w/w, 192 mg) was added to an ethanol solution (20 mL) of intermediate 83 (1.25 g, 4.74 mmol). The reaction mixture was stirred under hydrogen atmosphere for 18 hours. After completion of the reaction, the mixture was filtered through diatomaceous earth and the filter cake was washed with ethyl acetate. The filtrate was concentrated under reduced pressure to give 600 mg of the target product in 89% yield. The product was characterized by 1H NMR (500 MHz, Chloroform-d) with chemical shifts δ (ppm): 3.85-3.67 (m, 5H), 3.66-3.57 (m, 2H), 3.55 (dd, J = 11.7, 5.9 Hz, 1H), 3.46 (dd, J = 11.1, 10.0 Hz, 1H), 1.75 (s, 1H).

[References]

[1] Patent: WO2016/91776, 2016, A1. Location in patent: Page/Page column 233
[2] Patent: US2006/293358, 2006, A1. Location in patent: Page/Page column 50
[3] Patent: US2009/182002, 2009, A1. Location in patent: Page/Page column 15
[4] Journal of Medicinal Chemistry, 2011, vol. 54, # 12, p. 4092 - 4108
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