(S)- 1 -(3,5-Dichloropyridin-4-yl)ethanol
- Product Name
- (S)- 1 -(3,5-Dichloropyridin-4-yl)ethanol
- CAS No.
- 1370347-50-4
- Chemical Name
- (S)- 1 -(3,5-Dichloropyridin-4-yl)ethanol
- Synonyms
- EOS-62118;(1S)-1-(3,5-Dichloro-4-pyridinyl)ethanol;(1S)-1-(3,5-dichloropyridin-4-yl)ethanol;(S)- 1 -(3,5-Dichloropyridin-4-yl)ethanol;(S)-1-(3,5-dichloropyridin-4-yl)ethan-1-ol;(1S)-1-(3,5-dichloropyridin-4-yl)ethan-1-ol;(αS)-3,5-Dichloro-α-methyl-4-pyridinemethanol;4-Pyridinemethanol, 3,5-dichloro-α-methyl-, (αS)-;(alphaS)-3,5-Dichloro-alpha-methyl-4-pyridinemethanol
- CBNumber
- CB02629250
- Molecular Formula
- C7H7Cl2NO
- Formula Weight
- 192.04
- MOL File
- 1370347-50-4.mol
(S)- 1 -(3,5-Dichloropyridin-4-yl)ethanol Property
- Boiling point:
- 276.1±35.0 °C(Predicted)
- Density
- 1.395±0.06 g/cm3(Predicted)
- storage temp.
- under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 12.16±0.20(Predicted)
- Appearance
- White to light yellow Solid
- InChI
- InChI=1/C7H7Cl2NO/c1-4(11)7-5(8)2-10-3-6(7)9/h2-4,11H,1H3/t4-/s3
- InChIKey
- KCPDCYCCMCEYQN-UFLUHPNLNA-N
- SMILES
- [C@@H](O)(C1C(Cl)=CN=CC=1Cl)C |&1:0,r|
Hazard and Precautionary Statements (GHS)
- Symbol(GHS)
-
- Signal word
- Warning
- Hazard statements
-
H302Harmful if swallowed
H315Causes skin irritation
H319Causes serious eye irritation
H335May cause respiratory irritation
- Precautionary statements
-
P261Avoid breathing dust/fume/gas/mist/vapours/spray.
P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
N-Bromosuccinimide Price
- Product number
- D436710
- Product name
- (S)-1-(3,5-Dichloropyridin-4-yl)ethanol
- Packaging
- 100mg
- Price
- $140
- Updated
- 2021/12/16
- Product number
- D436710
- Product name
- (S)-1-(3,5-Dichloropyridin-4-yl)ethanol
- Packaging
- 50mg
- Price
- $85
- Updated
- 2021/12/16
- Product number
- D436710
- Product name
- (S)-1-(3,5-Dichloropyridin-4-yl)ethanol
- Packaging
- 2.5g
- Price
- $1005
- Updated
- 2021/12/16
- Product number
- 6543AA
- Product name
- (S)-1-(3,5-Dichloropyridin-4-yl)ethanol
- Packaging
- 5g
- Price
- $2144
- Updated
- 2021/12/16
- Product number
- CS-B0628
- Product name
- (S)-1-(3,5-dichloropyridin-4-yl)ethanol
- Packaging
- 100mg
- Price
- $63
- Updated
- 2021/12/16
(S)- 1 -(3,5-Dichloropyridin-4-yl)ethanol Chemical Properties,Usage,Production
Uses
(S)-1-(3,5-Dichloropyridin-4-yl)ethanol is used to prepare (R)-(E)-2-(4-(2-(5-(1-(3,5-dichloropyridin-4-yl)ethoxy)-1H-indazol-3-yl)vinyl)-1H-pyrazol-1-yl)ethanol useful in the treatment of cancer.
Synthesis
1254473-66-9
1370347-50-4
General procedure for the synthesis of (S)-1-(3,5-dichloropyridin-4-yl)ethanol from 1-(3,5-dichloropyridin-4-yl)ethanol: Firstly, chiral separation of the mixture of stereoisomers was carried out by a CHIRALPAK? AD-H column with 90% heptane/10% ethanol as eluent. The second elution peak, the target enantiomer (S)-1-(3,5-dichloropyridin-4-yl)ethanol, was collected. To determine the absolute configuration of the product, the sample was dissolved in CDCl3 (final concentration 100 mg/mL) and vibrational circular dichroism (VCD) and infrared (IR) spectra were acquired using a ChiralIR FT VCD spectrometer equipped with a BaF2 window and a 100-mm path-length IR unit (BioTools Inc.), with a resolution of 4 cm-1 . using a 150 μL of sample and an acquisition time of 6 h. The data were collected using a VCD spectrometer (BioTools Inc.). Data were presented directly without smoothing or other post-processing. The lowest energy conformation was optimized at the B3PW91/6-31G** level of theory by Gaussian software on a Linux cluster, vibrational frequencies, absorption intensities and VCD intensities were calculated, and vibrational circular dichroism spectra were simulated with a 6 cm-1 Lorentz bandwidth. The analytical results confirm that the product is in S-configuration. Yield: 84.37 g (27% yield). Mass spectrum (electrospray ionization) m/z 192 [M-H]+.
References
[1] Patent: WO2010/129509, 2010, A1. Location in patent: Page/Page column 4
[2] Patent: US2012/83511, 2012, A1. Location in patent: Page/Page column 2
[3] Journal of Medicinal Chemistry, 2016, vol. 59, # 14, p. 6690 - 6708
[4] Journal of Medicinal Chemistry, 2016, vol. 59, # 14, p. 6690 - 6708
[5] Patent: CN103819396, 2016, B
(S)- 1 -(3,5-Dichloropyridin-4-yl)ethanol Preparation Products And Raw materials
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View Lastest Price from (S)- 1 -(3,5-Dichloropyridin-4-yl)ethanol manufacturers
- Product
- (S)- 1 -(3,5-Dichloropyridin-4-yl)ethanol 1370347-50-4
- Price
- US $1.00/g
- Min. Order
- 1g
- Purity
- 99%
- Supply Ability
- 200kg
- Release date
- 2020-01-08