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Chemical Structure| 65376-05-8 Chemical Structure| 65376-05-8

Structure of 65376-05-8

Chemical Structure| 65376-05-8

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CAS No.: 65376-05-8

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Product Details of [ 65376-05-8 ]

CAS No. :65376-05-8
Formula : C8H16O2
M.W : 144.21
SMILES Code : OC[C@H]1[C@H](CO)CCCC1
MDL No. :MFCD16660860
InChI Key :XDODWINGEHBYRT-YUMQZZPRSA-N
Pubchem ID :11217323

Safety of [ 65376-05-8 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H332-H335
Precautionary Statements:P261-P280-P305+P351+P338

Computational Chemistry of [ 65376-05-8 ] Show Less

Physicochemical Properties

Num. heavy atoms 10
Num. arom. heavy atoms 0
Fraction Csp3 1.0
Num. rotatable bonds 2
Num. H-bond acceptors 2.0
Num. H-bond donors 2.0
Molar Refractivity 40.78
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

40.46 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.77
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

0.94
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

0.78
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

0.9
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

1.21
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.12

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-1.19
Solubility 9.22 mg/ml ; 0.0639 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.38
Solubility 6.06 mg/ml ; 0.042 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-0.72
Solubility 27.4 mg/ml ; 0.19 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.51 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 2.58

Application In Synthesis of [ 65376-05-8 ]

* 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 [ 65376-05-8 ]

[ 65376-05-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 65376-05-8 ]
  • [ 124-63-0 ]
  • [ 186204-35-3 ]
YieldReaction ConditionsOperation in experiment
92.6% With triethylamine; at 0 - 5℃;Industrial scale; Intermediate 1 (10.6 kg, 73.5 mol) is dissolved in a mixture of methylisobutyl ketone (315 1) and triethylamine (35 1). The solution is then cooled tobetween 0C and 5C, and mesyl chloride (11.7 1, 151 mol) is added in 60 minutes. After the addition, the mass is stirred until the reaction is complete, and water (315 1) is added. The two phases are then separated, and the organic phase is concentrated to obtain a solution containing 20.44 kg of 2, yield 92.6%.
92% With triethylamine; In dichloromethane; at 0 - 20℃;Inert atmosphere; Methanesulfonyl chloride (12 mL,150 mmol) was added to a mixture of 2 (10 g, 69 mmol) in DCM (100mL) and TEA (25.0 mL, 170mmol) at 0-5 C. It was then allowed to room temperature. The reaction mixture was stirred for 2 h and diluted with DCM (50 mL). The compound was extracted into DCM, washed with water, and dried over anhydrous Na2SO4. The DCM layer was distilled under reduced pressure and the obtained crude compound was further purified using n-hexane (100 mL).Yield: 92%, [alpha]D20 = -27.5 (C 4%, benzene at 20 C); lit. [alpha]D24:5 = -29.2 (C 4%, benzene).[16] 1H NMR (CDCl3, 400 MHz): d 4.35 (d, J10 Hz,1H), 4.18 (d, J10 Hz,1H), 3.03 (s,3H), 1.82-1.78 (m,2H), 1.71 (m,1H), 1.29-1.27 (m,2H). 13C NMR (DMSO-d6, 400 MHz): 72.1, 37.0, 36.3, 28.3, 24.7. HRMS (ESI TOFMS): calcd. for C10H21O6S2 301.0780; found: 301.0778. HPLC conditions: chemical column: Zorbax XDB-C8 (250×4) mm, 3.5 mum; column temp: 40 C; RID sensitivity: 65; RID temp.: 35 C; run time: 40 min; flow: 0.8 ml/min. HPLC(AUC): 99.10% retention time 18.041. Chiral column: Chiral PAK IC(250×4.6 mm) 5.0 mum; mobile phase: n-hexane/IPA/EtOH/DEA (650:200:150:5); column temp.: 27 C; flow: 1.0 ml/min; inj.10 mul. Purity by HPLC :99.71 (R,R-isomer) retention time 24.566;and 0.28% (S,S isomer) retention time 23.005; enantiomeric excess (ee): 99.43%.
90.8% With triethylamine; In chloroform; at 0 - 20℃; for 5h; Methane sulfonyl chloride (23.85 g) was added to a solution of (R,R) trans 1,2- ￡/s(hydroxymethyl)cyclohexane (10.0 g) and triethylamine (15.45 g) in chloroform (100 mL) at about 0C to about 5C. The reaction mixture was stirred at an ambient temperature for about 5 hours. De-ionized water (120 mL) was added. The organic layer was separated and concentrated under reduced pressure at about 45C. Diisopropyl ether (120 mL) was added. The reaction mixture was stirred at ambient temperature for about 60 minutes, filtered and dried under reduced pressure at about 40C to obtain trans (R,R)- l,2-bis(methanesulfonylmethyl)cyclohexane.Yield: 90.8%
85.8% With triethylamine; In dichloromethane; at 0 - 5℃; for 2h; To a solution of 1 ,2-bis(hydroxymethyl)cyclohexane, 70g (0.4854 moles) in 700 ml of dichloromethane and triethylamine, 223ml (1.602 moles, 3.3 mol eq) added methanesulfonyl chloride, 97.7ml (1.262 moles,2.6 mol eq) drop wise at 0-5C. Thereaction mass stirred for about 2 h. After the completion of the reaction (followed by GC), the reaction mass washed twice with 280ml of process water. The dichloromethane layer collected and concentrated under vacuum at 40C. Purification using Isopropyl alcohol The residue obtained by the above method was dissolved in 350 ml of isopropyl alcohol at 70-75C, cooled to 30-35C and further chilled down to 5-10C. The solid formed filtered and washed with 70ml of chilled isopropyl alcohol. The solid dried under vacuum at 40C to get methane sulfonic acid 2-methanesulfonyloxymethyl-cyclohexylmethylester (bis-mesylate) as off-white to pale brown solid (125g, 1.78 w/w; 85.8%; GC purity:99.86%).
80% With triethylamine; In toluene; at 0℃; for 5h; 1,2-cyclohexanedimethanol (132 g, 0.9 mol) and triethylamine (266 g, 2.6 mol) were added at 0 C to a solution ofTo toluene (3000mL), stirring, dropping methanesulfonyl chloride (286g, 2.5mol), drops finished, stirring 5h. The reaction solution was successively washed with water(1000 mL X2) and 15% aqueous sodium chloride (800 mL), dried over anhydrous sodium sulfate, filtered and the filtrate was concentrated under reduced pressure.The residue was recrystallized from ethyl acetate to give a white solid III (220 g, 80.0%), which was recrystallized from ethyl acetate (200 mL)Mp87~89.
100 g (lR,2- )-(-)-trans-cyclohexane-l,2-diyldimethanol of Formula (A) and 1400 mL of methylene dichloride were added to RBF at 25 to 35C under nitrogen atmosphere and stirred for 15 minutes followed by addition of 210 g of triethylamine at 0C. The reaction mixture was stirred for 10 minutes and cooled to -5C followed by addition of 200 g of methanesulfonyl chloride. The temperature was raised to 25 to 30C. The reaction mixture was stirred for 3 hours and settled to separate the organic layer. The separated organic layer was washed with 1000 mL water and distilled under vacuum to obtain residue. The residue was treated with 800 mL diethyl ether and filtered to obtain the title compound as (lR,2R)-(-)-trans-cyclohexane-l,2- diylbis(methylene)dimethanesulfonate of Formula (B
15.8 g With triethylamine; In dichloromethane; To a suspension of irafts(R,R)-l,2-bis(hydroxymethyl)cyclohexane (15.0g) in dichloro methane (300 mL), triethyl amine (43.7 mL) followed by methane sulphonyl chloride (17.8 mL) were added over a period of 30-45 minutes. Reaction mass was stirred for 2-3 hrs. Reaction was monitored by HPLC (RI detector). After the completion of reaction, water was added, stirred and layers separated. The organic layer was washed with 10% sodium bicarbonate solution (150 mL) followed by water (150 mL). The dichloromethane was distilled off from organic layer under vacuum at 40-55 C to give an oily mass. Methanol (30 mL) was added to the oily mass and strip off under vacuum at 40C, added methanol (150 mL) and stirred for 1 h at 10-15C and the solid obtained was filtered, washed with methanol (15 mL) and dried under vacuum to get the product (15.8g).
With triethylamine; In dichloromethane; at 20℃; for 1.5h; (4) methanesulfonate esterification reaction to obtain 1R, 2R-cyclohexanedimethyldimethanesulfonate;1R, 2R-cyclohexanedimethanol,Adding methylene chloride and triethylamine,Methylsulfonyl chloride was added dropwise. The temperature was raised to 20 C and the reaction was carried out for 1.5 hours. The residue was washed with ethyl acetate and n-hexane to give 1R, 2R-cyclohexanedimethanesulfonate.

  • 2
  • [ 65376-05-8 ]
  • [ 124-63-0 ]
  • [ 186204-35-3 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; at 0 - 20℃; for 2h; The trans (R,R)-l,2-bis(hydroxymethyl)cyclohexane (Formula XI; 810 mL; obtained above as the organic layer) was taken, and methane sulfonyl chloride (154.2 g) and triethylamine (182 g) were added to it at 0C to 15C. The reaction mixture was stirred at ambient temperature for 2 hours. Deionized water (120 mL) was added, the reaction mixture was stirred at 40C to 45C for 30 minutes, and the layers were separated. The aqueous layer was further extracted with toluene (200 mL). The organic layers were combined, washed with about 5% brine solution (130 mL), and the trans (R,R)- 1 ,2-bis (methanesulfonylmethyl)cyclohexane was separated as the organic layer (Formula XII; l lOO mL).
 

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