Home Cart Sign in  
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 98-51-1 Chemical Structure| 98-51-1

Structure of 98-51-1

Chemical Structure| 98-51-1

*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 [ 98-51-1 ]

CAS No. :98-51-1
Formula : C11H16
M.W : 148.24
SMILES Code : CC1=CC=C(C(C)(C)C)C=C1
MDL No. :MFCD00008837
InChI Key :QCWXDVFBZVHKLV-UHFFFAOYSA-N
Pubchem ID :7390

Safety of [ 98-51-1 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H225-H302+H332-H315-H319-H335-H411
Precautionary Statements:P261-P273-P305+P351+P338
Class:3
UN#:1993
Packing Group:

Computational Chemistry of [ 98-51-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 6
Fraction Csp3 0.45
Num. rotatable bonds 1
Num. H-bond acceptors 0.0
Num. H-bond donors 0.0
Molar Refractivity 50.68
TPSA ?

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

0.0 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

2.66
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

5.17
Log Po/w (WLOGP)?

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

3.29
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.

4.77
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

3.48
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.87

Water Solubility

Log S (ESOL):?

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

-4.35
Solubility 0.00656 mg/ml ; 0.0000443 mol/l
Class?

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

Moderately soluble
Log S (Ali)?

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

-4.92
Solubility 0.0018 mg/ml ; 0.0000121 mol/l
Class?

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

Moderately 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

-3.97
Solubility 0.0157 mg/ml ; 0.000106 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

Low
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

Yes
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.

-3.53 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

1.0
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

3.0
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<2.0
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)

1.0

Application In Synthesis of [ 98-51-1 ]

* 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 [ 98-51-1 ]

[ 98-51-1 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 507-20-0 ]
  • [ 98-51-1 ]
  • [ 1075-38-3 ]
  • [ 15181-11-0 ]
  • 2
  • [ 98-51-1 ]
  • [ 15181-11-0 ]
  • 4
  • [ 507-20-0 ]
  • [ 106-42-3 ]
  • [ 98-51-1 ]
  • [ 15181-11-0 ]
  • [ 1075-38-3 ]
  • 5
  • [ 507-20-0 ]
  • [ 108-88-3 ]
  • [ 98-51-1 ]
  • [ 15181-11-0 ]
  • [ 1075-38-3 ]
  • 6
  • [ 34557-54-5 ]
  • [ 1074-92-6 ]
  • [ 620-14-4 ]
  • [ 611-14-3 ]
  • [ 622-96-8 ]
  • [ 98-51-1 ]
  • [ 1075-38-3 ]
  • [ 108-88-3 ]
  • 7
  • [ 3282-30-2 ]
  • [ 937-01-9 ]
  • [ 98-51-1 ]
  • [ 30314-44-4 ]
  • [ 1075-38-3 ]
  • [ 50390-49-3 ]
  • 8
  • [ 107-39-1 ]
  • [ 7664-39-3 ]
  • [ 108-88-3 ]
  • [ 98-51-1 ]
  • [ 15181-11-0 ]
  • 9
  • [ 98-51-1 ]
  • [ 15181-11-0 ]
  • [ 1075-38-3 ]
YieldReaction ConditionsOperation in experiment
Et3NH[Al2Cl7]; In toluene; at 20℃; for 1h;Industry scale;Product distribution / selectivity; EXAMPLE 4437 g (4.7 mol) of toluene and 4.6 kg (31.3 mol) of 4-tert-butyltoluene were initially introduced in a 7 l jacketed reactor. Et3NH Al2Cl7 (45percent strength in toluene; 3.2 mol percent based on 4-tert-butyltoluene) was added and the mixture was stirred for 1 h at 20° C. After the end of the reaction, the phases were separated. As the lower phase, 631 g of the catalyst Et3NH Al2Cl7 (64percent strength in toluene/3-tert-butyltoluene/4-tert-butyltoluene/3,5-di-tert-butyltoluene) were obtained. 5265 g of the product mixture (upper phase) were obtained.; EXAMPLES 5 TO 10The reaction was carried out analogously to example 4. The catalyst (Et3NH Al2Cl7; 64percent strength in toluene/3-tert-butyltoluene/4-tert-butyltoluene/3,5-di-tert-butyltoluene) separated off in example 4 was reused. 824 g of toluene and 4.1 kg of 4-tert-butyltoluene were used. The reaction was carried out analogously 6 times. Table 1 shows the composition of the upper phases.
  • 10
  • [ 108-88-3 ]
  • [ 75-65-0 ]
  • [ 98-51-1 ]
  • [ 15181-11-0 ]
  • [ 1075-38-3 ]
YieldReaction ConditionsOperation in experiment
With 4percent titanium immobilized on mesoporous aluminum-M48; In hexane; at 179.84℃; under 7500.75 Torr; for 3h;Autoclave; Inert atmosphere; The catalytic tert-butylation of toluene with tert-butyl alcoholwas carried out in a 100 ml stainless steel autoclave equipped witha magnetically driven impeller. 0.2 g catalyst was added into a mix-ture of tert-butyl alcohol with toluene (various molar ratios) usingn-hexane as solvent. The reactor was flushed for multiple timeswith nitrogen to replace air. Tert-butylation reactions were car-ried out at the initial pressure of 1.0 MPa and at a stirring speed800 r × min?1. Each reaction was carried out at preset reaction tem-peratures with various reaction times. At the completion of thereaction, the reactor was cooled down to room temperature andthe reaction mixture was analyzed on a SP-6890 gas chromato-graph equipped with a SE-30 column (0.25 m × 50 m) and a flameionization detector (FID). The catalytic stability of 4percent Ti-Al-M48sample was investigated by filtration without any treatment in thenext run.
With framework-substituted Sn-MOR zeolite; In hexane; at 179.84℃; under 7500.75 Torr; for 5h;Autoclave; Inert atmosphere; The catalytic alkylation of toluene with tert-butyl alcohol was carried out in a 0.1 L stainless steel autoclavewith a magnetically driven impeller. The catalystsample (0.2 g) was added into a mixture of 9.35 g ofn-hexane with 2.0 g toluene and 3.22 g tert-butyl alcohol.The above mixture was sealed in the reactor andflushed for multiple times with nitrogen to replace air.Then the mixture was heated to the preset reactiontemperature of 453 K with the initial pressure of 1.0 MPa. After 5 h, the mixture was cooled down to room temperature, and the catalyst was removed by filtration. The reaction mixture was analyzed on a SP-6890 gas chromatograph equipped with a SE-30 column (0.25 mum × 50 m) and a flame ionization detector (FID). To estimate the catalyst stability, the catalyst after previous run was collected by filtration and reused without any further treatment.
  • 11
  • [ 98-51-1 ]
  • [ 52833-63-3 ]
  • N-(4-(tert-butyl)benzoyl)-2-fluoro-N-methylbenzamide [ No CAS ]
  • 12
  • C13H12AuF2N [ No CAS ]
  • [ 123324-71-0 ]
  • [ 98-51-1 ]
  • [ 1625-91-8 ]
 

Historical Records

Technical Information

Categories