Home Cart 0 Sign in  
X

[ CAS No. 134611-49-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 134611-49-7
Chemical Structure| 134611-49-7
Chemical Structure| 134611-49-7
Structure of 134611-49-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 134611-49-7 ]

Related Doc. of [ 134611-49-7 ]

Alternatived Products of [ 134611-49-7 ]
Product Citations

Product Details of [ 134611-49-7 ]

CAS No. :134611-49-7 MDL No. :MFCD20723486
Formula : C10H13NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :KUCAVFQKKTZISS-UHFFFAOYSA-N
M.W : 195.22 Pubchem ID :21459185
Synonyms :

Calculated chemistry of [ 134611-49-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.02
TPSA : 61.55 Ų

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) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 0.87
Log Po/w (WLOGP) : 1.5
Log Po/w (MLOGP) : 0.55
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 1.26

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.72
Solubility : 3.74 mg/ml ; 0.0192 mol/l
Class : Very soluble
Log S (Ali) : -1.75
Solubility : 3.5 mg/ml ; 0.0179 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.63
Solubility : 0.453 mg/ml ; 0.00232 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 134611-49-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338-P304+P340-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 134611-49-7 ]

* 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 [ 134611-49-7 ]

[ 134611-49-7 ] Synthesis Path-Downstream   1~23

  • 1
  • tin(II)chloride dihydrate [ No CAS ]
  • [ 134610-32-5 ]
  • [ 134611-49-7 ]
YieldReaction ConditionsOperation in experiment
In ethanol; dichloromethane; a) 11.3 g of tin dichloride dihydrate are added to 2.25 g of <strong>[134610-32-5]3',4'-dimethoxy-5'-nitroacetophenone</strong> dissolved in 50 ml of ethanol, whereupon the mixture is stirred at 74 for 30 minutes. Thereupon, the reaction mixture is poured on to 100 g of ice, neutralized with about 300 ml of saturated sodium hydrogen carbonate solution and treated with 150 ml of methylene chloride. The mixture is filtered and the methylene chloride phase is separated. This is dried over sodium sulfate and evaporated, and the residue is recrystallized from ether/petroleum ether. There is obtained 5'-amino-3',4'-dimethoxyacetophenone of m.p. 63-65.
  • 2
  • [ 134611-49-7 ]
  • [ 134611-50-0 ]
YieldReaction ConditionsOperation in experiment
In hydrogenchloride; dichloromethane; water; b) A solution of 5.2 g of sodium nitrile in 20 ml of water is added dropwise at 0 within 20 minutes to 14.0 g of <strong>[134611-49-7]5'-amino-3',4'-dimethoxyacetophenone</strong> dissolved in 155 ml of 1N hydrochloric acid. After stirring at -2 for 30 minutes the cold diazonium salt solution is added dropwise within 30 minutes at 5-10 to a solution of 8.7 g of copper(I) cyanide and 5.45 g of potassium cyanide in 60 ml of water. After completion of the addition 200 ml of methylene chloride are added, and the reaction mixture is stirred at 23 for 3 hours and then filtered. The organic phase is separated, washed with water, dried over sodium sulfate and evaporated. The residue is recrystallized from methylene chloride/petroleum ether. There is obtained 5'-cyano-3',4'-dimethoxyacetophenone of m.p. 125-126.
  • 5
  • [ 134610-32-5 ]
  • [ 134611-49-7 ]
  • 6
  • [ 134611-49-7 ]
  • (E)-1-(3,4-dimethoxy-5-(methylselanyl)phenyl)-3-(1H-indol-3-yl)prop-2-en-1-one [ No CAS ]
  • 7
  • [ 134611-49-7 ]
  • (E)-1-(3,4-dimethoxy-5-(methylselanyl)phenyl)-3-(1-methyl-1H-indol-3-yl)prop-2-en-1-one [ No CAS ]
  • 8
  • [ 134611-49-7 ]
  • (E)-1-(3,4-dimethoxy-5-(methylselanyl)phenyl)-3-(4-methoxy-1H-indol-3-yl)prop-2-en-1-one [ No CAS ]
  • 9
  • [ 134611-49-7 ]
  • (E)-1-(3,4-dimethoxy-5-(methylselanyl)phenyl)-3-(4-methoxy-1-methyl-1H-indol-3-yl)prop-2-en-1-one [ No CAS ]
  • 10
  • [ 134611-49-7 ]
  • (E)-1-(3,4-dimethoxy-5-(methylselanyl)phenyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-en-1-one [ No CAS ]
  • 11
  • [ 134611-49-7 ]
  • (E)-1-(3,4-dimethoxy-5-(methylselanyl)phenyl)-3-(5-methoxy-1-methyl-1H-indol-3-yl)prop-2-en-1-one [ No CAS ]
  • 12
  • [ 134611-49-7 ]
  • (E)-1-(3,4-dimethoxy-5-(methylselanyl)phenyl)-3-(6-methoxy-1H-indol-3-yl)prop-2-en-1-one [ No CAS ]
  • 13
  • [ 134611-49-7 ]
  • (E)-1-(3,4-dimethoxy-5-(methylselanyl)phenyl)-3-(6-methoxy-1-methyl-1H-indol-3-yl)prop-2-en-1-one [ No CAS ]
  • 14
  • [ 134611-49-7 ]
  • (E)-1-(3,4-dimethoxy-5-(methylselanyl)phenyl)-3-(1H-indol-4-yl)prop-2-en-1-one [ No CAS ]
  • 15
  • [ 134611-49-7 ]
  • (E)-1-(3,4-dimethoxy-5-(methylselanyl)phenyl)-3-(1-methyl-1H-indol-4-yl)prop-2-en-1-one [ No CAS ]
  • 16
  • [ 134611-49-7 ]
  • (E)-1-(3,4-dimethoxy-5-(methylselanyl)phenyl)-3-(1H-indol-5-yl)prop-2-en-1-one [ No CAS ]
  • 17
  • [ 134611-49-7 ]
  • (E)-1-(3,4-dimethoxy-5-(methylselanyl)phenyl)-3-(1-methyl-1H-indol-5-yl)prop-2-en-1-one [ No CAS ]
  • 18
  • [ 134611-49-7 ]
  • 1-(3,4-dimethoxy-5-(methylselanyl)phenyl)ethan-1-one [ No CAS ]
  • 19
  • [ 134611-49-7 ]
  • [ 3425-46-5 ]
  • 1-(3,4-dimethoxy-5-selenocyanatophenyl)ethan-1-one [ No CAS ]
  • 20
  • C15H21NO5 [ No CAS ]
  • [ 134611-49-7 ]
YieldReaction ConditionsOperation in experiment
78% With trifluoroacetic acid; In dichloromethane; Taking compound 18 b (2.95 g, 10 mmol), dissolved in 20 ml dichloromethane in, stirring next adds by drops 5 ml trifluoroacetic acid, the reaction 2 - 3 H-. Water washing after completion of the reaction, methylene chloride extraction combined with the organic layer, drying with anhydrous sodium sulfate, concentrated under reduced pressure, separating by silica gel column (dichloromethane: methanol=100:1), to obtain white solid compound 18 c (1.52 g, yield 78%).
  • 21
  • [ 134611-49-7 ]
  • [ 112579-47-2 ]
  • C20H23NO6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% Taking compound Apo - CHO (1.94 g, 10 mmol), dissolved in methanol, the compound is added under stirring 18 c (2.15 g, 11 mmol), the reaction 1 h, to not produce the yellow precipitate, added under mixing an appropriate amount of sodium, dropping of a catalytic amount of glacial acetic acid, the reaction at room temperature 2 h, water washing, extracted with ethyl acetate, the combined organic layer, drying with anhydrous sodium sulfate, concentrated under reduced pressure, separating by silica gel column (ethyl acetate: petroleum ether=1:4), which forms light brown solid compound JJA - D18 (2.05 g, yield 55%).
  • 22
  • [ 740841-82-1 ]
  • [ 134611-49-7 ]
  • 23
  • C14H19NO5 [ No CAS ]
  • [ 134611-49-7 ]
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 134611-49-7 ]

Aryls

Chemical Structure| 6318-64-5

[ 6318-64-5 ]

1-(3-Amino-4-methoxyphenyl)ethanone

Similarity: 0.91

Chemical Structure| 22106-40-7

[ 22106-40-7 ]

1-(4-Amino-3-methoxyphenyl)ethanone

Similarity: 0.91

Chemical Structure| 1221716-02-4

[ 1221716-02-4 ]

3-Amino-4,5-dimethoxybenzaldehyde

Similarity: 0.89

Chemical Structure| 1260683-60-0

[ 1260683-60-0 ]

1-(2-Amino-4-hydroxy-3-methoxyphenyl)ethanone

Similarity: 0.88

Chemical Structure| 49701-79-3

[ 49701-79-3 ]

1-(2-Amino-3,4-dimethoxyphenyl)ethanone

Similarity: 0.88

Ethers

Chemical Structure| 6318-64-5

[ 6318-64-5 ]

1-(3-Amino-4-methoxyphenyl)ethanone

Similarity: 0.91

Chemical Structure| 22106-40-7

[ 22106-40-7 ]

1-(4-Amino-3-methoxyphenyl)ethanone

Similarity: 0.91

Chemical Structure| 1221716-02-4

[ 1221716-02-4 ]

3-Amino-4,5-dimethoxybenzaldehyde

Similarity: 0.89

Chemical Structure| 1260683-60-0

[ 1260683-60-0 ]

1-(2-Amino-4-hydroxy-3-methoxyphenyl)ethanone

Similarity: 0.88

Chemical Structure| 49701-79-3

[ 49701-79-3 ]

1-(2-Amino-3,4-dimethoxyphenyl)ethanone

Similarity: 0.88

Ketones

Chemical Structure| 6318-64-5

[ 6318-64-5 ]

1-(3-Amino-4-methoxyphenyl)ethanone

Similarity: 0.91

Chemical Structure| 22106-40-7

[ 22106-40-7 ]

1-(4-Amino-3-methoxyphenyl)ethanone

Similarity: 0.91

Chemical Structure| 1260683-60-0

[ 1260683-60-0 ]

1-(2-Amino-4-hydroxy-3-methoxyphenyl)ethanone

Similarity: 0.88

Chemical Structure| 49701-79-3

[ 49701-79-3 ]

1-(2-Amino-3,4-dimethoxyphenyl)ethanone

Similarity: 0.88

Chemical Structure| 85276-72-8

[ 85276-72-8 ]

1-(3-Amino-5-methoxyphenyl)ethanone

Similarity: 0.87

Amines

Chemical Structure| 6318-64-5

[ 6318-64-5 ]

1-(3-Amino-4-methoxyphenyl)ethanone

Similarity: 0.91

Chemical Structure| 22106-40-7

[ 22106-40-7 ]

1-(4-Amino-3-methoxyphenyl)ethanone

Similarity: 0.91

Chemical Structure| 1221716-02-4

[ 1221716-02-4 ]

3-Amino-4,5-dimethoxybenzaldehyde

Similarity: 0.89

Chemical Structure| 1260683-60-0

[ 1260683-60-0 ]

1-(2-Amino-4-hydroxy-3-methoxyphenyl)ethanone

Similarity: 0.88

Chemical Structure| 49701-79-3

[ 49701-79-3 ]

1-(2-Amino-3,4-dimethoxyphenyl)ethanone

Similarity: 0.88