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[ CAS No. 1475-11-2 ] {[proInfo.proName]}

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Chemical Structure| 1475-11-2
Chemical Structure| 1475-11-2
Structure of 1475-11-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1475-11-2 ]

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Product Details of [ 1475-11-2 ]

CAS No. :1475-11-2 MDL No. :MFCD00021865
Formula : C8H8Cl2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :VZTGSONNNMGQNQ-UHFFFAOYSA-N
M.W : 191.06 Pubchem ID :97899
Synonyms :

Calculated chemistry of [ 1475-11-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.4
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 3.32
Log Po/w (WLOGP) : 2.72
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.89

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.45
Solubility : 0.0672 mg/ml ; 0.000352 mol/l
Class : Soluble
Log S (Ali) : -3.42
Solubility : 0.0724 mg/ml ; 0.000379 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.0614 mg/ml ; 0.000321 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 1475-11-2 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P273-P280-P305+P351+P338 UN#:3082
Hazard Statements:H302-H315-H318-H335-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1475-11-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1475-11-2 ]

[ 1475-11-2 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 1475-11-2 ]
  • [ 2642-63-9 ]
YieldReaction ConditionsOperation in experiment
With manganese(IV) oxide; silica gel; In acetonitrile; at 70℃; for 8h;Molecular sieve; General procedure: The above secondary alcohol was dissolved in acetonitrile (30mL). Molecular sieve (1.5g), silica gel (1.5g) and activated MnO2 (3.5g, 40mmol) were added, and the mixture was stirred at 70C for 8h. upon completion of the oxidation, the resulting suspension was filtered through diatomite, and the filtrate was concentrated by rotary evaporation. Purification of the residue by column chromatography (petroleum ethrt/EtOAc, 15:1) afforded ketone 13.
  • 2
  • [ 917-64-6 ]
  • [ 6287-38-3 ]
  • [ 1475-11-2 ]
  • 3
  • [ 555-31-7 ]
  • [ 2642-63-9 ]
  • [ 1475-11-2 ]
  • 4
  • [ 1475-11-2 ]
  • [ 2039-83-0 ]
  • 5
  • [ 2642-63-9 ]
  • [ 1475-11-2 ]
YieldReaction ConditionsOperation in experiment
97% With Cp*Ir(6,6'-dionato-2,2'-bipyridine)(H2O); isopropyl alcohol; at 82℃; for 6h;Inert atmosphere; Green chemistry; The 3, 4 - dichloro ethanone (189 mg, 1.0 mmol), cat. [Ir] (1.1 mg, 0 . 002 mmol, 0.2 muM %) and isopropyl alcohol (5 ml) are added to the 25 ml Kjeldahl tube, N2Protection, 82 C reaction 6 h. Cooling to room temperature, rotary evaporation to remove the solvent, then through the column chromatography (developing solvent: petroleum ether/ethyl acetate) to obtain the pure target compound, yield: 97%
94% With Cp*Ir(6,6'-dionato-2,2'-bipyridine)(H2O); hydrogen; In tert-Amyl alcohol; at 30℃; under 760.051 Torr; for 12h;Green chemistry; General procedure: To an oven-dried 5 mL round-bottom flask were added ketone (1 mmol), cat. 7 (2.7 mg, 0.5 mol %) and tert-amyl alcohol (1 mL). Next, vacuum was applied to the flask followed by filling with H2 gas and keeping the flask attached to a balloon filled with H2 gas. The mixture was heated at 30 C for 12 h. After completion of the reaction, the solvent was removed by evaporation under reduced pressure. The alcohols were isolated and purified by filtering a hexanes/ethyl acetate (5:1) solution of the crude product through a pad of silica gel, and then removing the solvent under reduced pressure. The conversion and purity of the alcohol products was assessed using NMR spectroscopy.
80% With sodium tetrahydroborate; ethanol; at 20℃;Cooling with ice; 2.2 mmol NaBH4 was added to 2.1 mmol of 8a in dry ethanol (10 mL) stirred in an ice bath.The suspension was further stirred at room temperature overnight. After the reaction was completed, it was quenched by the addition of 1.0 N HCl, and the remaining ethanol was evaporated under reduced pressure. The product was extracted with diethyl ether (25 mL x 2),washed with sodium bicarbonate (15 mL), and water (10 mL), dried over MgSO4, and evaporated under reduced pressure. Silica gel column chromatography (hex ane:ethyl acetate4:1) was performed to give the corresponding rac-8b. 9a-11a and 13a (2.21 mmol~2.66 mmol) were also reduced similarly. The 1H-NMR spectra of alcohols 8b [1], 9b-11b [2], and 13b [3] were in agreement with those reported in the literature. 1.2.1 1-(3?,4?-Dichlorophenyl)ethanol, rac-8b. 0.42 g (2.21 mmol) of 8a was converted to 0.34 g of rac-8b (1.77 mmol, 80%, colorless oil). 1H-NMR (400 MHz, CDCl3, 25C, TMS): delta=7.47-7.48 (m, 1H), 7.41(d, J=8.4 Hz, 1H), 7.20 (dd, J=8.4 Hz, 2.0Hz, 1H), 4.85-4.90 (m, 1H), 1.85 (brd,J=3.6 Hz, 1H), 1.48 (d, J=6.4 Hz, 3H).
With sodium tetrahydroborate; In methanol; at 0 - 20℃; To a stirred solution of 3,4-dichloroacetophenone (4 g, 21.15 mmol, Aldrich) in dry MeOH (80 mL), sodium borohydride (0.96 g, 25.39 mmol, spectrochem) was added portionwise at 0 C. The reaction mixture was stirred at rt overnight. It was cooled to 0 C and quenched using ice water (10 mL). Solvents were removed under reduced pressure and resulting residue was dissolved in DCM (50 mL). The organic layer was washed with water (25 mL), brine (20 mL), dried over Na2SO4 and concentrated. The crude product was used for next step without further purification. Yield: 95% (3.8 g, colorless liquid). 1H NMR (400 MHz, DMSO-d6): delta 7.57-7.55 (m, 2H), 7.33 (d, J = 1.9 Hz, 1H), 5.38 (d, J = 4.4 Hz, 1H), 4.76-4.70 (m, 1H), 1.30 (d, J = 6.4 Hz, 3H).
With methanol; sodium tetrahydroborate; at 0 - 20℃; General procedure: Ten mmol of NaBH4 was added to a cooled (0C) solution of 2.5 mmol of each specific substrate(1a-1f, 1m and 1n) in 50 mL of methanol. After stirring for 10 min, the mixture was warmed to room temperature and stirred for another 3-4 h to complete the reduction. After quenching with 2 M HCl topH 7.0, the mixture was extracted with EtOAc (50 mL 3). The organic phases were washed withbrine, dried over Na2SO4, filtered and concentrated in vacuum. The residue was purified by flashchromatography on silica gel (eluent: EtOAc/PE 1:20) to give the racemic alcohol 2a-2f, 2m and 2n(see Supplementary Materials for NMR spectroscopic data).

  • 6
  • [ 52909-94-1 ]
  • [ 60-29-7 ]
  • lithium borate [ No CAS ]
  • [ 1475-11-2 ]
  • [ 35364-79-5 ]
  • 7
  • [ 52909-94-1 ]
  • [ 64-17-5 ]
  • platinum [ No CAS ]
  • [ 1475-11-2 ]
  • [ 35364-79-5 ]
  • 9
  • (+-)-<3,4-dichloro-phenyl>-oxirane [ No CAS ]
  • [ 1475-11-2 ]
  • 11
  • [ 1475-11-2 ]
  • (1S,2R,3R,5R,6S)-2-amino-3-[1-(3,4-dichlorophenyl)ethoxy]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid [ No CAS ]
  • 12
  • [ 1475-11-2 ]
  • (1S,2R,3R,5R,6S)-2-amino-3-[1-(3,4-dichlorophenyl)ethoxy]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid [ No CAS ]
  • 13
  • [ 1475-11-2 ]
  • (1S,2R,3R,5R,6S)-2-Azido-3-[1-(3,4-dichloro-phenyl)-ethoxy]-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid 2-benzyl ester 6-ethyl ester [ No CAS ]
  • 14
  • [ 1475-11-2 ]
  • (1S,2R,3R,5R,6S)-2-Amino-3-[1-(3,4-dichloro-phenyl)-ethoxy]-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid 2-benzyl ester 6-ethyl ester [ No CAS ]
  • 15
  • [ 1475-11-2 ]
  • (1S,2R,3R,5R,6S)-2-Azido-3-[1-(3,4-dichloro-phenyl)-ethoxy]-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid 2-benzyl ester 6-ethyl ester [ No CAS ]
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