Home Cart Sign in  
Chemical Structure| 3123-97-5 Chemical Structure| 3123-97-5

Structure of 3123-97-5

Chemical Structure| 3123-97-5

*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 [ 3123-97-5 ]

CAS No. :3123-97-5
Formula : C6H10O2
M.W : 114.14
SMILES Code : O=C1OC(C)(C)CC1
MDL No. :MFCD08061147
InChI Key :NPHAVLULUWJQAS-UHFFFAOYSA-N
Pubchem ID :18398

Safety of [ 3123-97-5 ]

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

Computational Chemistry of [ 3123-97-5 ] Show Less

Physicochemical Properties

Num. heavy atoms 8
Num. arom. heavy atoms 0
Fraction Csp3 0.83
Num. rotatable bonds 0
Num. H-bond acceptors 2.0
Num. H-bond donors 0.0
Molar Refractivity 30.17
TPSA ?

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

26.3 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

1.59
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

0.8
Log Po/w (WLOGP)?

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

1.1
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.

0.88
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

1.69
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.21

Water Solubility

Log S (ESOL):?

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

-1.05
Solubility 10.1 mg/ml ; 0.0888 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.

-0.93
Solubility 13.3 mg/ml ; 0.117 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

-1.32
Solubility 5.41 mg/ml ; 0.0474 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.

-6.43 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)

1.11

Application In Synthesis of [ 3123-97-5 ]

* 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 [ 3123-97-5 ]

[ 3123-97-5 ] Synthesis Path-Downstream   1~35

  • 1
  • [ 3123-97-5 ]
  • [ 553-90-2 ]
  • [ 91101-02-9 ]
  • 3
  • [ 3123-97-5 ]
  • [ 64-17-5 ]
  • [ 343863-66-1 ]
  • 5
  • [ 3123-97-5 ]
  • [ 71-43-2 ]
  • [ 2979-69-3 ]
YieldReaction ConditionsOperation in experiment
75% With aluminum (III) chloride; for 3h;Heating / reflux; To a stirred solution of aluminum chloride (25.5 g, 191.7 mmol) in benzene (100 mL) at 0° C. was added a solution of above brown oil (7.3 g, 63.9 mmol) in 50 mL of benzene. The resulting solution was then heated to reflux 3 h. The solution was then cooled to rt, quenched slowly in 1N HCl and ice. The benzene layer was successively washed with dilute 1N HCl, water, sodium carbonate solution, dried over magnesium sulfate, and concentrated to give 4,4-dimethyl-3,4-dihydro-2H-naphthalen-1-one (8.4 g 75percent).
With aluminum (III) chloride; at 0 - 100℃; for 3h; AlCl3 (7 g, 52.5 mmol) was suspended into benzene (10 ml) and cooled to 0 °C. 5,5- Dimethyl-dihydro-furan-2-one (2 g, 17.5 mmol) in benzene (5 ml) was added dropwise.The ice t>ath was removed and the mixture was heated to 90-100 0C for 3 h. The reaction ( was cooled to RT and poured into a water/ice mixture. The organic layer was washed with IN HCl, H2O and sat. NaHCO3. The aqueous layers were extracted with EtOAc and the combined organic layers were dried (MgSO4), filtered and concentrated. Purified by column chromatography to give 4,4-Dimethyl-3,4-dihydro-2H-naphthalen-l-one.
  • 6
  • [ 3123-97-5 ]
  • [ 71-43-2 ]
  • [ 4408-55-3 ]
  • 7
  • [ 3123-97-5 ]
  • [ 7391-53-9 ]
  • 5,5,5',5'-tetramethyl-tetrahydro-[2,3']bifuryliden-2'-one [ No CAS ]
  • 8
  • [ 3123-97-5 ]
  • [ 646-07-1 ]
YieldReaction ConditionsOperation in experiment
95% With palladium 10% on activated carbon; W(OTf)6; hydrogen; at 100℃; under 760.051 Torr; for 12h; Specific methods are as follows: propiolactone was added (0.36g, 5mmol), palladium on carbon (10%, 26.5mg, 0.025mmol, 0.5mol%) in the reactor and W (OTf)6(107.8mg, 0.1mmol, 2mol%). A hydrogen balloon connected to the top of the reactor, and the reactor was purged with hydrogen gas atmosphere. Hydrogen atmosphere at normal pressure, the reaction was stirred at 135 deg.] C after 12h, detected by gas, gamma- valerolactone complete conversion of starting material, and only n-valeric acid. The method carried out as follows completion of the hydrogenation reaction of the ring-opening reaction system separation, to obtain the desired product n-valeric acid: The reaction was completed reaction mixture was dissolved with methylene chloride, filtered to remove the palladium on carbon catalyst and W (OTf)699% yield measured propionic acid, purity of the product was 99%. NMR data for the product using the embodiment of the present invention is the NMR identified the product as follows:The specific reaction procedure and operation method were the same as in Example 27 except that the reaction temperature was changed to 100 C, the yield was 95%, and the purity of the product was 99%. The product was subjected to nuclear magnetic identification using the manner described in the present invention, and the NMR data of the product were as follows:
  • 10
  • [ 3123-97-5 ]
  • 4-bromo-4-methyl-valeric acid [ No CAS ]
  • 11
  • [ 3123-97-5 ]
  • [ 343863-66-1 ]
  • 12
  • [ 917-64-6 ]
  • [ 3063-69-2 ]
  • [ 3123-97-5 ]
  • 13
  • [ 79-91-4 ]
  • [ 3123-97-5 ]
  • [ 504-85-8 ]
  • [ 584-27-0 ]
  • 18
  • [ 5980-21-2 ]
  • [ 3123-97-5 ]
  • [ 504-85-8 ]
  • [ 10321-71-8 ]
  • 19
  • [ 6849-18-9 ]
  • furan-2,3,5(4H)-trione pyridine (1:1) [ No CAS ]
  • [ 3123-97-5 ]
  • [ 504-85-8 ]
  • 20
  • [ 2052-15-5 ]
  • [ 75-16-1 ]
  • [ 3123-97-5 ]
  • 21
  • [ 681-57-2 ]
  • [ 3123-97-5 ]
  • [ 2938-48-9 ]
  • 22
  • [ 32827-16-0 ]
  • [ 3123-97-5 ]
  • 23
  • [ 5652-68-6 ]
  • [ 3123-97-5 ]
  • [ 10321-71-8 ]
  • 24
  • [ 23102-02-5 ]
  • [ 3123-97-5 ]
  • 25
  • [ 917-64-6 ]
  • [ 60-29-7 ]
  • [ 123-76-2 ]
  • [ 3123-97-5 ]
  • 26
  • [ 917-64-6 ]
  • [ 123-76-2 ]
  • [ 3123-97-5 ]
  • 27
  • [ 917-64-6 ]
  • [ 539-88-8 ]
  • [ 3123-97-5 ]
  • 28
  • methylmagnesium iodide [ No CAS ]
  • [ 539-88-8 ]
  • [ 3123-97-5 ]
  • 29
  • methyl magnesium (1+); bromide [ No CAS ]
  • [ 539-88-8 ]
  • [ 3123-97-5 ]
  • 31
  • [ 3123-97-5 ]
  • [ 64-17-5 ]
  • [ 16783-11-2 ]
  • 32
  • [ 3123-97-5 ]
  • [ 51116-80-4 ]
  • [ 51116-81-5 ]
  • 33
  • [ 3123-97-5 ]
  • phenylmagnesium bromide [ No CAS ]
  • [ 5194-36-5 ]
  • 34
  • [ 3123-97-5 ]
  • [ 124-40-3 ]
  • [ 36763-99-2 ]
  • 35
  • [ 3123-97-5 ]
  • [ 71-43-2 ]
  • [ 53155-97-8 ]
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 3123-97-5 ]

Esters

Chemical Structure| 843666-40-0

A107224 [843666-40-0]

18-(tert-Butoxy)-18-oxooctadecanoic acid

Similarity: 0.90

Chemical Structure| 104-61-0

A139734 [104-61-0]

5-Pentyldihydrofuran-2(3H)-one

Similarity: 0.90

Chemical Structure| 843666-27-3

A194358 [843666-27-3]

16-(tert-Butoxy)-16-oxohexadecanoic acid

Similarity: 0.90

Chemical Structure| 234081-98-2

A236332 [234081-98-2]

12-(tert-Butoxy)-12-oxododecanoic acid

Similarity: 0.90

Chemical Structure| 234081-94-8

A257544 [234081-94-8]

8-(tert-Butoxy)-8-oxooctanoic acid

Similarity: 0.90

Related Parent Nucleus of
[ 3123-97-5 ]

Tetrahydrofurans

Chemical Structure| 104-61-0

A139734 [104-61-0]

5-Pentyldihydrofuran-2(3H)-one

Similarity: 0.90

Chemical Structure| 104-67-6

A269485 [104-67-6]

Undecanoic gamma-Lactone

Similarity: 0.90

Chemical Structure| 706-14-9

A537002 [706-14-9]

5-Hexyldihydrofuran-2(3H)-one

Similarity: 0.90

Chemical Structure| 32780-06-6

A437432 [32780-06-6]

(S)-5-(Hydroxymethyl)dihydrofuran-2(3H)-one

Similarity: 0.84

Chemical Structure| 10374-51-3

A153062 [10374-51-3]

5-(Hydroxymethyl)dihydrofuran-2(3H)-one

Similarity: 0.84