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. 6947-94-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
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| 6947-94-0
Chemical Structure| 6947-94-0
Structure of 6947-94-0 * 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 [ 6947-94-0 ]

Related Doc. of [ 6947-94-0 ]

Alternatived Products of [ 6947-94-0 ]
Product Citations

Product Details of [ 6947-94-0 ]

CAS No. :6947-94-0 MDL No. :MFCD00092314
Formula : C6H6O3 Boiling Point : -
Linear Structure Formula :- InChI Key :CFGQZVOVFIZRMN-UHFFFAOYSA-N
M.W : 126.11 Pubchem ID :244756
Synonyms :

Calculated chemistry of [ 6947-94-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.63
TPSA : 50.44 ?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) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : 1.29
Log Po/w (MLOGP) : 0.02
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 0.91

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.54
Solubility : 3.63 mg/ml ; 0.0288 mol/l
Class : Very soluble
Log S (Ali) : -1.55
Solubility : 3.52 mg/ml ; 0.0279 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.33
Solubility : 5.9 mg/ml ; 0.0468 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 6947-94-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 6947-94-0 ]

* 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.

  • Downstream synthetic route of [ 6947-94-0 ]

[ 6947-94-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 6947-94-0 ]
  • [ 5555-00-0 ]
YieldReaction ConditionsOperation in experiment
With oxalyl dichloride;N,N-dimethyl-formamide; In dichloromethane; at 20℃; for 0.5h; A suspension of 2-methylfuran-3-carboxylic acid [e.g. available from Lancaster Synthesis Ltd] (31.5 mg) in dichloromethane (0.5 ml) was treated with oxalyl chloride (0.022 ml) and DMF (one drop) at room temperature under nitrogen for 0.5 h. The solution was then added dropwise to a stirred solution of Intermediate 16 (69 mg) and DIPEA (0.044 ml) in acetonitrile (1.25 ml) and the mixture stirred for 90 h at room temperature. It was then diluted with dichloromethane (7 ml), washed with dilute aqueous sodium chloride (2×7 ml) and the organic extract applied to an SPE cartridge (Flash NH2). Elution with methanol gave Example 195 as a beige solid (85 mg). LCMS showed MH+=412, TRET=2.31 min.
With oxalyl dichloride;N,N-dimethyl-formamide; In dichloromethane; at 20℃; for 0.5h; Example 195 N-[1 ,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1 H- pyrazolo[3,4-b]pyridin-5-yl]methyl}-2-methyl-3-furancarboxamideA suspension of 2-methyfuran-3-carboxylic acid [e.g. available from Lancaster Synthesis Ltd] (31.5mg) in dichloromethane (0.5ml) was treated with oxalyl chloride (0.022ml) and DMF (one drop) at room temperature under nitrogen for 0.5h. The solution was then added dropwise to a stirred solution of Intermediate 16 (69mg) and DIPEA (0.044ml) in acetonitrile (1.25ml) and the mixture stirred for 9Oh at room temperature. It was then diluted with dichloromethane (7ml), washed with dilute aqueous sodium chloride (2 x 7ml) and the organic extract applied to an SPE cartridge (Flash NH2). Elution with EPO <DP n="189"/>methanol gave Example 195 as a beige solid (85mg). LCMS showed MH+ = 412, TRET : 2.31min.
With thionyl chloride; N,N-dimethyl-formamide; In dichloromethane; at 70℃; for 3h; After dissolving 2-methylfuran-3-carboxylic acid (20 mmol) indichloromethane (20 mL) at room temperature, N,N-dimethylformamide(5-6 drops) and thionyl chloride (15 mL) were added in this order and theresulting mixture was stirred at 70 C for 3 hours. The remaining solventsdichloromethane and thionyl chloride were removed by distillation under reducedpressure to yield the corresponding 3-furoyl chloride.
  • 2
  • [ 6947-94-0 ]
  • [ 97-97-2 ]
  • [ 141-97-9 ]
  • [ 5555-00-0 ]
YieldReaction ConditionsOperation in experiment
With pyridine; hydrogenchloride; sodium hydroxide; In thionyl chloride; ethanol; water; Step 4 Preparation of 2-methyl-3-furoyl chloride A first reaction mixture of chloroacetaldehyde dimethylacetal (300 g), water (400 mL) and 36% hydrochloric acid (40 mL) was stirred and brought to reflux. When the first reaction mixture became homogenous, it was cooled and added to a stirred solution of ethyl acetoacetate (260 g) and pyridine (500 mL) and left stirring at ambient temperature for 72 hours, to produce a second reaction mixture. The organic layer was then separated from the second reaction mixture and the aqueous layer was diluted with water and then extracted with methylene chloride. The combined organics were washed with 2N hydrochloric acid, followed by removal of the solvent. The residue was treated with a solution of sodium hydroxide (80 g) in water (700 mL) and ethanol (100 mL), to produce a third reaction mixture. After refluxing for 1 hour the third reaction mixture was poured into ice/water and acidified with hydrochloric acid. A cream colored precipitate formed. This precipitate was collected on a filter, washed with water and dried to give 2-methyl-3-furancarboxylic acid, 180 g. 100 g of the 2-methyl-3-furancarboxylic acid was added in portions to thionyl chloride (500 mL) and refluxed for 3 hours. Excess thionyl chloride was then distilled off to produce a residue. The residue was distilled using a water pump, to give 2-methyl-3-furanylcarboxylic chloride, bp. 62 C., 100 g.
With pyridine; hydrogenchloride; sodium hydroxide; In thionyl chloride; ethanol; water; Step 4 Preparation of 2-methyl-3-furoyl chloride A first reaction mixture of chloroacetaldehyde dimethylacetal (300g), water (400 mL) and 36% hydrochloric acid (40 mL) was stirred and brought to reflux. When the first reaction mixture became homogenous, it was cooled and added to a stirred solution of ethyl acetoacetate (260g) and pyridine (500 mL) and left stirring at ambient temperature for 72 hours, to produce a second reaction mixture. The organic layer was then separated from the second reaction mixture and the aqueous layer was diluted with water and then extracted with methylene chloride. The combined organics were washed with 2N hydrochloric acid, followed by removal of the solvent. The residue was treated with a solution of sodium hydroxide (80g) in water (700 mL) and ethanol (100 mL), to produce a third reaction mixture. After refluxing for 1 hour the third reaction mixture was poured into ice/water and acidified with hydrochloric acid. A cream colored precipitate formed. This precipitate was collected on a filter, washed with water and dried to give 2-methyl-3-furancarboxylic acid, 180g. 100g of the 2-methyl-3-furancarboxylic acid was added in portions to thionyl chloride (500 mL) and refluxed for 3 hours. Excess thionyl chloride was then distilled off to produce a residue. The residue was distilled using a water pump, to give 2-methyl-3-furanylcarboxylic chloride, bp. 62C, 100g.
  • 3
  • [ 6947-94-0 ]
  • [ 79-37-8 ]
  • [ 5555-00-0 ]
  • 4
  • [ 6947-94-0 ]
  • [ 3416-93-1 ]
  • [ 5555-00-0 ]
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Functional Groups of
[ 6947-94-0 ]

Carboxylic Acids

Chemical Structure| 15058-72-7

[ 15058-72-7 ]

2,4-Dimethylfuran-3-carboxylic acid

Similarity: 0.98

Chemical Structure| 54576-44-2

[ 54576-44-2 ]

2-Methylfuran-3,4-dicarboxylic acid

Similarity: 0.98

Chemical Structure| 408534-78-1

[ 408534-78-1 ]

4-Formyl-2-methylfuran-3-carboxylic acid

Similarity: 0.98

Chemical Structure| 28730-32-7

[ 28730-32-7 ]

2,4,5-Trimethylfuran-3-carboxylic acid

Similarity: 0.96

Chemical Structure| 14597-13-8

[ 14597-13-8 ]

2,5-Dimethylfuran-3,4-dicarboxylic acid

Similarity: 0.96

Related Parent Nucleus of
[ 6947-94-0 ]

Furans

Chemical Structure| 15058-72-7

[ 15058-72-7 ]

2,4-Dimethylfuran-3-carboxylic acid

Similarity: 0.98

Chemical Structure| 54576-44-2

[ 54576-44-2 ]

2-Methylfuran-3,4-dicarboxylic acid

Similarity: 0.98

Chemical Structure| 408534-78-1

[ 408534-78-1 ]

4-Formyl-2-methylfuran-3-carboxylic acid

Similarity: 0.98

Chemical Structure| 636-44-2

[ 636-44-2 ]

2,5-Dimethylfuran-3-carboxylic acid

Similarity: 0.96

Chemical Structure| 28730-32-7

[ 28730-32-7 ]

2,4,5-Trimethylfuran-3-carboxylic acid

Similarity: 0.96

; ;