Home Cart Sign in  
Chemical Structure| 2162-31-4 Chemical Structure| 2162-31-4

Structure of THP-PEG1-alcohol
CAS No.: 2162-31-4

Chemical Structure| 2162-31-4

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

,{[proInfo.pro_purity]}

4.5 *For Research Use Only !

{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

Size Price VIP Price

US Stock

Global Stock

In Stock
{[ item.pr_size ]} Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days

  • {[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • 1-2 Day Shipping
  • High Quality
  • Technical Support
Product Citations

Alternative Products

Product Details of [ 2162-31-4 ]

CAS No. :2162-31-4
Formula : C7H14O3
M.W : 146.18
SMILES Code : OCCOC1CCCCO1
MDL No. :MFCD00185588
InChI Key :XDBZJXRPEKFIFR-UHFFFAOYSA-N
Pubchem ID :4166833

Safety of [ 2162-31-4 ]

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

Computational Chemistry of [ 2162-31-4 ] Show Less

Physicochemical Properties

Num. heavy atoms 10
Num. arom. heavy atoms 0
Fraction Csp3 1.0
Num. rotatable bonds 3
Num. H-bond acceptors 3.0
Num. H-bond donors 1.0
Molar Refractivity 36.98
TPSA ?

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

38.69 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

1.94
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

0.26
Log Po/w (WLOGP)?

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

0.52
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.

0.09
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

1.07
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.78

Water Solubility

Log S (ESOL):?

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

-0.71
Solubility 28.4 mg/ml ; 0.194 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.

-0.63
Solubility 34.0 mg/ml ; 0.233 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

-0.73
Solubility 27.2 mg/ml ; 0.186 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.

-7.01 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)

3.17

Application In Synthesis of [ 2162-31-4 ]

* 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 [ 2162-31-4 ]

[ 2162-31-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 2162-31-4 ]
  • [ 52867-42-2 ]
  • methyl-5-[2-(tetrahydropyran-2-yloxy)ethoxy]-2H-pyrazole-3-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
26.6 g With di-isopropyl azodicarboxylate; triphenylphosphine; at 0 - 80℃; for 48h;Reflux; Step 2: 2-Methyl-5-[2-(tetrahydro-pyran-2-yloxy)-ethoxy]-2H-pyrazole-3-carboxylic acid ethyl ester (3_ 1_3) [00353] Diisopropyl azodicarboxylate (DIAD, 41.6 mL, 205.8 mmol) was added to a solution of 3_41_2 (10.7 g, 68.6 mmol), 2-(tetrahydro-pyran-2-yloxy)- ethanol (17 mL, 102.9 mmol) and triphenylphosphine (53.9 g, 205.8 mmol) at 0C, and the mixture was stirred at room temperature for 16 hours. The reaction mixture was heated at 80C for 16 hours, more 2-(tetrahydro-pyran-2-yloxy)-ethanol (3.75 mL), triphenylphosphine (5.3 g) and diisopropyl azodicarboxylate (3 mL) were added, and the reaction mixture was refluxed for 16 hours, concentrated and treated with diethyl ether and hexanes (2:3, 500 mL) to give a precipitate, which was removed by filtration. The filtrate was concentrated and the residue obtained was purified by column chromatography to give compound 3_41_3 (26.6 g, >100 % yield, contaminated with diisopropyl azodicarboxylate) as a yellow oil. [00354] NMR (400 MHz, CDC13): delta = 1.45-1.90 (m, 6H), 3.52 (d, ]=UA Hz, 1H), 3.79-3.92 (m, 5H), 3.95-4.10 (m, 5H), 4.31 (t, J=4.9 Hz, 2H), 4.69 (t, J=3.5 Hz, 1H), 6.21 (s, 1H).
  • 2
  • [ 2162-31-4 ]
  • [ 1597-32-6 ]
  • 6-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)pyridin-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
25.9% 2-((tetrahydro-2H-pyran-2-yl)oxy)ethanol (1.5 g, 10.26 mmol) in N-Methyl-2-pyrrolidone ( MP) (4 mL) was added to a suspension of NaH (0.616 g, 25.7 mmol) at 0 C and the reaction mixture was stirred for 30 min at 28 C. <strong>[1597-32-6]6-fluoropyridin-2-amine</strong> (1.150 g, 10.26 mmol) was added to the reaction mixture at 0C, and the reaction mixture was stirred at 120 C for 16 hr. The reaction mixture was quenched with cold water and extracted with dichloromethane(2 x 60 mL). The organic layer was washed with water (30 mL) and saturated brine solution(20 mL), dried over anhydrous Na2SC>4, filtered and concentrated. Crude was purified by flash chromatography on neutral alumina. Crude was diluted with DCM and absorbed with neutral alumina and eluted with 20-25-% EtOAc in pet ether fractions were collected and concentrated to get 6-(2-((tetrahydro-2H-pyran-2- yl)oxy)ethoxy)pyridin-2-amine (700 mg, 2.66 mmol, 25.9 % yield), LCMS (m/z): 239.0 [M+H]+.
  • 3
  • [ 2162-31-4 ]
  • [ 33332-28-4 ]
  • 6-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)pyrazin-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% NaH (60%) (0.556 g, 23.16 mmol) was added to a stirred solution of 2-((tetrahydro-2H- pyran-2-yl)oxy)ethanol (3.39 g, 23.16 mmol) in 1,4-Dioxane (100 mL) at 0 C then stirred at RT for 30 min and 6-chloropyrazin-2-amine (3 g, 23.16 mmol) was added at 0 C then it was kept at 80 C for 16 h. The reaction mixture was cooled to RT, and was quenched with ice cold water (50 mL) then partitioned between ice cold water (20 mLX2) and ethyl acetate (20 mL x 2). Organic layers were separated and was dried over anhydrous Na2S04, filtered and filtrate was evaporated to get crude compound, then it was purified by column chromatography (using 100-200 silica gel, column eluted at 60% ethyl acetate in hexane) to afford the 6-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)pyrazin-2-amine (5 g, 20.06 mmol, 87 % yield) as gum oil, LCMS (m/z): 240.13 [M+H]+.
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 2162-31-4 ]

Ethers

Chemical Structure| 6581-66-4

A791918 [6581-66-4]

2-Methoxytetrahydro-2H-pyran

Similarity: 0.95

Chemical Structure| 132336-04-0

A354218 [132336-04-0]

2-(Heptyloxy)tetrahydro-2H-pyran

Similarity: 0.95

Chemical Structure| 58587-19-2

A484344 [58587-19-2]

2-(Hexadecyloxy)tetrahydro-2H-pyran

Similarity: 0.95

Chemical Structure| 6581-64-2

A375674 [6581-64-2]

2-Propoxytetrahydro-2H-pyran

Similarity: 0.95

Chemical Structure| 110477-35-5

A606314 [110477-35-5]

2-(Decyloxy)tetrahydro-2H-pyran

Similarity: 0.95

Alcohols

Chemical Structure| 83516-55-6

A968031 [83516-55-6]

4-(1,3-Dioxolan-2-yl)butan-1-ol

Similarity: 0.91

Chemical Structure| 83516-55-6

A968031 [83516-55-6]

4-(1,3-Dioxolan-2-yl)butan-1-ol

Similarity: 0.91

Chemical Structure| 83516-55-6

A968031 [83516-55-6]

4-(1,3-Dioxolan-2-yl)butan-1-ol

Similarity: 0.91

Chemical Structure| 76946-21-9

A523238 [76946-21-9]

(2S)-2-((Tetrahydro-2H-pyran-2-yl)oxy)propan-1-ol

Similarity: 0.88

Chemical Structure| 28194-32-3

A230366 [28194-32-3]

6-Methoxytetrahydro-2H-pyran-3-ol

Similarity: 0.88