天堂网亚洲,天天操天天搞,91视频高清,菠萝蜜视频在线观看入口,美女视频性感美女视频,95丝袜美女视频国产,超高清美女视频图片

Home Cart 0 Sign in  

[ CAS No. 95453-58-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 95453-58-0
Chemical Structure| 95453-58-0
Structure of 95453-58-0 * Storage: {[proInfo.prStorage]}

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

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 95453-58-0 ]

Related Doc. of [ 95453-58-0 ]

Alternatived Products of [ 95453-58-0 ]
Product Citations

Product Details of [ 95453-58-0 ]

CAS No. :95453-58-0 MDL No. :MFCD01568717
Formula : C4H2ClNOS Boiling Point : -
Linear Structure Formula :- InChI Key :PKCBQQXHFIDIIG-UHFFFAOYSA-N
M.W : 147.58 Pubchem ID :1479765
Synonyms :
Chemical Name :2-Chlorothiazole-5-carbaldehyde

Calculated chemistry of [ 95453-58-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.51
TPSA : 58.2 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.25
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : -0.29
Log Po/w (SILICOS-IT) : 2.96
Consensus Log Po/w : 1.45

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.23
Solubility : 0.871 mg/ml ; 0.0059 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.418 mg/ml ; 0.00283 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.84
Solubility : 2.14 mg/ml ; 0.0145 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 95453-58-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 95453-58-0 ]

* 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.

  • Upstream synthesis route of [ 95453-58-0 ]

[ 95453-58-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 3034-52-4 ]
  • [ 109-94-4 ]
  • [ 95453-58-0 ]
YieldReaction ConditionsOperation in experiment
73%
Stage #1: With n-butyllithium In tetrahydrofuran at -78℃; for 1 h;
Stage #2: at -78℃; for 1 h; 		To a stirred solution of 2-chlorothiazole E-1 (80 g) in anhydrous THF (1000 ml.) was added n- BuLi (320 ml_, 0.8 mol) drop wise at -78 °C for one hour. Ethyl formate (74 g) was added dropwise to the solution at -78 °C, and stirred for one additional hour. Saturated NH4CI was added to the reaction mixture and stirred for 30 min, then diluted with ethyl acetate. The aqueous phase was extracted with ethyl acetate. The organic phase was washed and dried, then concentrated to give the crude product, which was purified by re-crystallized with hexane/ethyl acetate to give 2-chlorothiazole-5-carbaldehyde E-2 (72 g yield: 73 percent,); 1 H NMR (400 MHz, CDCI3): δ ppm 9.96 (s., 1 H), 8.21 (s, 1 H).
Reference： [1] Patent: WO2016/55431, 2016, A1, . Location in patent: Page/Page column 75
  • 2
  • [ 3034-52-4 ]
  • [ 95453-58-0 ]
YieldReaction ConditionsOperation in experiment
62% With n-butyllithium In tetrahydrofuran; hexane; ethyl acetate; N,N-dimethyl-formamide; Petroleum ether Example 53
Preparation of 2-chlorothiazole-5-carboxaldehyde (Prepared by the Literature Procedure: I. Sawhney and J. R. H. Wilson. J. Chem. Soc. Perkin Trans I, 1990, 329-331)
To a solution of 2-chlorothiazole (see Example 51, 500 mg, 4.2 mmol) in distilled tetrahydrofuran (7 mL) at -78° C. was added n-butyllithium (2.5M solution in hexane, 4.5 mmol, 1.78 mL) slowly dropwise.
After stirring 10 min at -78° C., N,N-dimethylformamide (5.4 mmol, 0.42 mL) was added and the reaction was warmed slowly to room temperature over 2 h.
The reaction mixture was then poured slowly onto 2N hydrochloric acid solution (10 mL), stirred 5 min and then was made basic with 50percent ammonium hydroxide solution.
The water layer was extracted with dichloromethane (2*50 mL) and the combined organic layers were washed with brine (25 mL), dried (MgSO4), filtered and concentrated in vacuo.
The residue was flash chromatographed (silica gel, 20percent ethyl acetate in petroleum ether) to yield 2-chlorothiazole-5-carboxaldehyde (387 mg, 62percent yield) as a yellow solid.
Reference： [1] Patent: US2002/161237, 2002, A1,
  • 3
  • [ 3034-52-4 ]
  • [ 68-12-2 ]
  • [ 95453-58-0 ]
Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 2, p. 329 - 331
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Functional Groups of
[ 95453-58-0 ]

Chlorides

Chemical Structure| 33342-65-3

[ 33342-65-3 ]

2-Chloro-5-methylthiazole

Similarity: 0.86

Chemical Structure| 51640-36-9

[ 51640-36-9 ]

2-Chlorothiazole-5-carbonitrile

Similarity: 0.80

Chemical Structure| 120740-08-1

[ 120740-08-1 ]

2-Chloro-5-aminomethylthiazole

Similarity: 0.80

Chemical Structure| 72605-86-8

[ 72605-86-8 ]

Methyl 2-chlorothiazole-5-carboxylate

Similarity: 0.78

Chemical Structure| 81449-93-6

[ 81449-93-6 ]

Ethyl 2-chlorothiazole-5-carboxylate

Similarity: 0.76

Aldehydes

Chemical Structure| 1003-32-3

[ 1003-32-3 ]

Thiazole-5-carboxyaldehyde

Similarity: 0.78

Chemical Structure| 920313-27-5

[ 920313-27-5 ]

2-Aminothiazole-5-carbaldehyde hydrochloride

Similarity: 0.70

Chemical Structure| 1003-61-8

[ 1003-61-8 ]

2-Aminothiazole-5-carbaldehyde

Similarity: 0.68

Chemical Structure| 104146-17-0

[ 104146-17-0 ]

4-Chlorothiazole-5-carbaldehyde

Similarity: 0.68

Chemical Structure| 1003-60-7

[ 1003-60-7 ]

2-Methylthiazole-5-carbaldehyde

Similarity: 0.68

Related Parent Nucleus of
[ 95453-58-0 ]

Thiazoles

Chemical Structure| 33342-65-3

[ 33342-65-3 ]

2-Chloro-5-methylthiazole

Similarity: 0.86

Chemical Structure| 51640-36-9

[ 51640-36-9 ]

2-Chlorothiazole-5-carbonitrile

Similarity: 0.80

Chemical Structure| 120740-08-1

[ 120740-08-1 ]

2-Chloro-5-aminomethylthiazole

Similarity: 0.80

Chemical Structure| 72605-86-8

[ 72605-86-8 ]

Methyl 2-chlorothiazole-5-carboxylate

Similarity: 0.78

Chemical Structure| 1003-32-3

[ 1003-32-3 ]

Thiazole-5-carboxyaldehyde

Similarity: 0.78

; ;