成人免费xx,国产又黄又湿又刺激不卡网站,成人性视频app菠萝网站,色天天天天

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| 558-42-9 Chemical Structure| 558-42-9

Structure of 558-42-9

Chemical Structure| 558-42-9

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

{[proInfo.proName]}

CAS No.: 558-42-9

,{[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 2 weeks

  • {[ 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 [ 558-42-9 ]

CAS No. :558-42-9
Formula : C4H9ClO
M.W : 108.57
SMILES Code : CC(O)(C)CCl
MDL No. :MFCD00021807
InChI Key :JNOZGFXJZQXOSU-UHFFFAOYSA-N
Pubchem ID :68409

Safety of [ 558-42-9 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H225-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338
Class:3
UN#:1987
Packing Group:Ⅲ

Computational Chemistry of [ 558-42-9 ] Show Less

Physicochemical Properties

Num. heavy atoms 6
Num. arom. heavy atoms 0
Fraction Csp3 1.0
Num. rotatable bonds 1
Num. H-bond acceptors 1.0
Num. H-bond donors 1.0
Molar Refractivity 27.34
TPSA ?

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

20.23 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.51
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

0.75
Log Po/w (WLOGP)?

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

1.0
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.

1.16
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

0.78
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.04

Water Solubility

Log S (ESOL):?

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

-0.92
Solubility 13.1 mg/ml ; 0.12 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.

-0.75
Solubility 19.1 mg/ml ; 0.176 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

-1.08
Solubility 8.95 mg/ml ; 0.0824 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

 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

1.0 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)

 1.77

Application In Synthesis of [ 558-42-9 ]

* 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 [ 558-42-9 ]

[ 558-42-9 ] Synthesis Path-Downstream   1~31

  • 1
  • [ 558-30-5 ]
  • [ 558-42-9 ]
  • 2
  • [ 109-06-8 ]
  • [ 558-42-9 ]
  • [ 18144-09-7 ]
  • (Ot-bu-Cl)(Ot-bu)SiCl2 [ No CAS ]
  • 3
  • [ 107-10-8 ]
  • [ 558-42-9 ]
  • [ 815608-03-8 ]
  • 4
  • [ 75-15-0 ]
  • [ 558-42-9 ]
  • [ 111185-38-7 ]
  • 6
  • [ 558-42-9 ]
  • [ 64-17-5 ]
  • [ 151-50-8 ]
  • [ 13635-04-6 ]
  • 7
  • [ 558-42-9 ]
  • [ 44855-57-4 ]
  • (β-hydroxy-isobutyl)-(1-methyl-heptyl)-amine [ No CAS ]
  • 8
  • [ 558-42-9 ]
  • [ 111-26-2 ]
  • hexylamino-<i>tert</i>-butyl alcohol [ No CAS ]
  • 9
  • [ 558-42-9 ]
  • [ 111-68-2 ]
  • heptylamino-<i>tert</i>-butyl alcohol [ No CAS ]
  • 10
  • [ 558-42-9 ]
  • [ 36776-27-9 ]
  • [ 856977-04-3 ]
  • 11
  • [ 558-42-9 ]
  • [ 2218-96-4 ]
  • [ 856978-60-4 ]
  • 12
  • [ 558-42-9 ]
  • [ 124-41-4 ]
  • [ 3587-64-2 ]
  • 13
  • [ 558-42-9 ]
  • [ 1074-82-4 ]
  • [ 167108-05-6 ]
YieldReaction ConditionsOperation in experiment
37% With sodium iodide; In N,N-dimethyl-formamide;Heating / reflux; A solution of 1-chloro-2-methyl-2-propanol (2.23 g, 97percent, 0.02 mol), potassium phthalimide (3.780 g, 98percent, 0.02 mol) and sodium iodide (60 mg, 4 mmol) in anhydrous DMF (40 mL) was heated to reflux overnight. The solvent was evaporated under reduced pressure. The resulting product was triturated with a mixture of 3:2 ethyl acetate/hexanes and the ensuing white precipitate was removed by filtration. The yellow filtrate was concentrated under reduced pressure and purified by flash chromatography in a mixture of 2:3 ethyl acetate/hexanes. The impure product thus isolated was triturated with hot hexanes (125 mL) and filtered to remove an insoluble white impurity. After evaporation of the solvent under reduced pressure, the obtained white solid was recrystallized in hexanes. The product was yielded as colorless crystals that were collected by filtration and dried under high vacuum (1.63 g, 37percent yield). m.p.: 104-105° C.; TLC Rf 0.20 (2:3 ethyl acetate/hexanes); FTIR (KBr): 3524, 3456, 3097, 3031, 2973, 2930, 1773, 1698, 1611, 1466, 1427, 1389, 1319, 1190, 1076, 990, 965, 912, 890, 838, 766, 724, 712, 638 cm-1; 1H-NMR(500 MHz, CDCl3): delta 1.26 (s, 6H, 2 CH3), 2.74 (s, 1H, OH), 3.75 (s, 2H, CH2), 7.72 (dd, 2H, Jo=5.44 Hz, Jm=3.04 Hz, 2 Hc),, 7.85 (dd, 2H, Jo=5.42 Hz, Jm=3.06 Hz, 2 Hb); 13C-NMR(126 MHz, CDCl3): delta 27.6 (2 CH3), 49.3 (CH2), 71.6 (CMe2), 123.6 (2 Cb), 132.0 (2 Ca), 134.3 (2 Cc), 169.3 (2 CO).
  • 14
  • [ 558-42-9 ]
  • [ 2624-31-9 ]
  • palmitic acid-(β-hydroxy-isobutyl ester) [ No CAS ]
  • 18
  • [ 558-42-9 ]
  • [ 14967-17-0 ]
  • 21
  • [ 558-42-9 ]
  • [ 5169-95-9 ]
  • [ 109042-57-1 ]
  • 22
  • [ 558-42-9 ]
  • [ 75-04-7 ]
  • [ 73825-96-4 ]
YieldReaction ConditionsOperation in experiment
Reference Example 224 1-Chloro-2-methylpropan-2-ol was treated with ethylamine to obtain 1-(ethylamino)-2-methylpropan-2-ol.
  • 23
  • [ 558-42-9 ]
  • [ 124-68-5 ]
  • (β-hydroxy-isobutyl)-(hydroxy-<i>tert</i>-butyl)-amine [ No CAS ]
  • 24
  • [ 558-42-9 ]
  • [ 111-92-2 ]
  • dibutylamino-<i>tert</i>-butyl alcohol [ No CAS ]
  • 27
  • [ 105-39-5 ]
  • [ 78-95-5 ]
  • [ 558-42-9 ]
  • 28
  • [ 558-42-9 ]
  • [ 103-69-5 ]
  • 1-(<i>N</i>-ethyl-anilino)-2-methyl-propan-2-ol [ No CAS ]
 

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 558-42-9 ]

Aliphatic Chain Hydrocarbons

Chemical Structure| 60827-45-4

A489576 [60827-45-4]

(2S)-(+)-3-Chloropropane-1,2-diol

Similarity: 0.72

Chemical Structure| 57090-45-6

A519876 [57090-45-6]

(2R)-(-)-3-Chloropropane-1,2-diol

Similarity: 0.72

Chemical Structure| 13401-56-4

A904374 [13401-56-4]

3-Chloro-2,2-dimethylpropan-1-ol

Similarity: 0.63

Chemical Structure| 813-99-0

A241400 [813-99-0]

3-Chloro-2,2-bis(chloromethyl)propan-1-ol

Similarity: 0.60

Chemical Structure| 34839-14-0

A218686 [34839-14-0]

(R)-1-Amino-3-chloropropan-2-ol hydrochloride

Similarity: 0.57

Chlorides

Chemical Structure| 60827-45-4

A489576 [60827-45-4]

(2S)-(+)-3-Chloropropane-1,2-diol

Similarity: 0.72

Chemical Structure| 57090-45-6

A519876 [57090-45-6]

(2R)-(-)-3-Chloropropane-1,2-diol

Similarity: 0.72

Chemical Structure| 13401-56-4

A904374 [13401-56-4]

3-Chloro-2,2-dimethylpropan-1-ol

Similarity: 0.63

Chemical Structure| 813-99-0

A241400 [813-99-0]

3-Chloro-2,2-bis(chloromethyl)propan-1-ol

Similarity: 0.60

Chemical Structure| 34839-14-0

A218686 [34839-14-0]

(R)-1-Amino-3-chloropropan-2-ol hydrochloride

Similarity: 0.57

Alcohols

Chemical Structure| 60827-45-4

A489576 [60827-45-4]

(2S)-(+)-3-Chloropropane-1,2-diol

Similarity: 0.72

Chemical Structure| 57090-45-6

A519876 [57090-45-6]

(2R)-(-)-3-Chloropropane-1,2-diol

Similarity: 0.72

Chemical Structure| 13401-56-4

A904374 [13401-56-4]

3-Chloro-2,2-dimethylpropan-1-ol

Similarity: 0.63

Chemical Structure| 813-99-0

A241400 [813-99-0]

3-Chloro-2,2-bis(chloromethyl)propan-1-ol

Similarity: 0.60

Chemical Structure| 34839-14-0

A218686 [34839-14-0]

(R)-1-Amino-3-chloropropan-2-ol hydrochloride

Similarity: 0.57