Home Cart 0 Sign in  
X

[ CAS No. 49701-79-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 49701-79-3
Chemical Structure| 49701-79-3
Chemical Structure| 49701-79-3
Structure of 49701-79-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 49701-79-3 ]

Related Doc. of [ 49701-79-3 ]

Alternatived Products of [ 49701-79-3 ]
Product Citations

Product Details of [ 49701-79-3 ]

CAS No. :49701-79-3 MDL No. :MFCD11040634
Formula : C10H13NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :VJXLBTQOYLNGRO-UHFFFAOYSA-N
M.W : 195.22 Pubchem ID :20257133
Synonyms :

Calculated chemistry of [ 49701-79-3 ]      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) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 1.5
Log Po/w (MLOGP) : 0.55
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 1.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.44 mg/ml ; 0.00736 mol/l
Class : Soluble
Log S (Ali) : -2.43
Solubility : 0.723 mg/ml ; 0.0037 mol/l
Class : 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 : 1.74

Safety of [ 49701-79-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 49701-79-3 ]

* 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 [ 49701-79-3 ]

[ 49701-79-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 539-74-2 ]
  • [ 49701-79-3 ]
  • [ 98300-24-4 ]
YieldReaction ConditionsOperation in experiment
15% With sodium hydrogencarbonate; triethylamine; In hexane; ethyl acetate; EXAMPLE 1 2'-(N-2-Carbethoxyethylamino)-3',4'-dimethoxyacetophenone Triethylamine (19.4 g, 192 mM) was added to a mixture of <strong>[49701-79-3]2'-amino-3',4'-dimethoxyacetophenone</strong> (25 g, 128 mM) and ethyl 3-bromopropionate (139 g, 770 mM), in a 250 mL flask (equipped with a large stirring bar, reflux condenser and nitrogen inlet). The pale solid which formed was stirred at 135 C. for 5 hours. The brown homogeneous oil which formed was then cooled to 10 C. and 200 mL of 2% NaHCO3 was added. The solution was then extracted with CHCl3 (3*100 mL), the organic layer washed with H2 O (100 mL) and dried over MgSO4. Following filtration, the CHCl3 and most of the bromopropionate were removed under reduced pressure. The oily residue was charged onto a 10*75 cm, SilicAR CC-7 column (800 g, hexane packed) and eluted with 5 to 20% ethylacetate/hexane, collecting 1 L fractions. Evaporation of fractions 7-9 gave purified 2'-(N-2-carbethoxyethylamino)-3',4'-dimethoxyacetophenone as a yellow oil (5.86 g, 15%); UV (EtOH) nm: 244 (epsilon29110), 284 (epsilon11480); MS (Probe) 295 (M+).
15% With sodium hydrogencarbonate; triethylamine; In hexane; ethyl acetate; EXAMPLE 1 2'-(N-2-Carbethoxyethylamino)-3',4'-dimethoxyacetophenone Triethylamine (19.4 g, 192 mM) was added to a mixture of <strong>[49701-79-3]2'-amino-3',4'-dimethoxyacetophenone</strong> (25 g, 128 mM) and ethyl 3-bromopropionate (139 g, 770 mM), in a 250 mL flask (equipped with a large stirring bar, reflux condenser and nitrogen inlet). The pale solid which formed was stirred at 135 C. for 5 hours. The brown homogeneous oil which formed was then cooled to 10 C. and 200 mL of 2% NaHCO3 was added. The solution was then extracted with CHCl3 (3*100 mL), the organic layer washed with H2 O (100 mL) and dried over MgSO4. Following filtration, the CHCl3 and most of the bromopropionate were removed under reduced pressure. The oily residue was charged onto a 10*75 cm, SilicAR CC-7 column (800 g, hexane packed) and eluted with 5 to 20% ethyl acetate/hexane, collecting 1 L fractions. Evaporation of fractions 7-9 gave purified 2'-(N-2-carbethoxyethylamino)-3',4'-dimethoxyacetophenone as a yellow oil (5.86 g, 15%); UV (EtOH) nm: 244 (epsilon29110), 284 (epsilon11480); MS (Probe) 295 (M+).
  • 3
  • [ 49701-79-3 ]
  • 3-(6-Acetyl-2,3-dimethoxy-phenylamino)-propionyl chloride [ No CAS ]
  • 4
  • [ 49701-79-3 ]
  • [ 98300-28-8 ]
  • 5
  • [ 49701-79-3 ]
  • [ 98300-26-6 ]
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 49701-79-3 ]

Aryls

Chemical Structure| 42465-69-0

[ 42465-69-0 ]

1-(2-Amino-3,4,5-trimethoxyphenyl)ethanone

Similarity: 0.98

Chemical Structure| 42465-54-3

[ 42465-54-3 ]

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

Similarity: 0.94

Chemical Structure| 4101-30-8

[ 4101-30-8 ]

1-(2-Amino-4,5-dimethoxyphenyl)ethanone

Similarity: 0.92

Chemical Structure| 39996-22-0

[ 39996-22-0 ]

(2-Amino-4,5-dimethoxyphenyl)(phenyl)methanone

Similarity: 0.90

Chemical Structure| 391251-83-5

[ 391251-83-5 ]

(2-Amino-4,5-dimethoxyphenyl)(p-tolyl)methanone

Similarity: 0.90

Ethers

Chemical Structure| 42465-69-0

[ 42465-69-0 ]

1-(2-Amino-3,4,5-trimethoxyphenyl)ethanone

Similarity: 0.98

Chemical Structure| 42465-54-3

[ 42465-54-3 ]

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

Similarity: 0.94

Chemical Structure| 4101-30-8

[ 4101-30-8 ]

1-(2-Amino-4,5-dimethoxyphenyl)ethanone

Similarity: 0.92

Chemical Structure| 39996-22-0

[ 39996-22-0 ]

(2-Amino-4,5-dimethoxyphenyl)(phenyl)methanone

Similarity: 0.90

Chemical Structure| 391251-83-5

[ 391251-83-5 ]

(2-Amino-4,5-dimethoxyphenyl)(p-tolyl)methanone

Similarity: 0.90

Ketones

Chemical Structure| 42465-69-0

[ 42465-69-0 ]

1-(2-Amino-3,4,5-trimethoxyphenyl)ethanone

Similarity: 0.98

Chemical Structure| 42465-54-3

[ 42465-54-3 ]

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

Similarity: 0.94

Chemical Structure| 4101-30-8

[ 4101-30-8 ]

1-(2-Amino-4,5-dimethoxyphenyl)ethanone

Similarity: 0.92

Chemical Structure| 39996-22-0

[ 39996-22-0 ]

(2-Amino-4,5-dimethoxyphenyl)(phenyl)methanone

Similarity: 0.90

Chemical Structure| 391251-83-5

[ 391251-83-5 ]

(2-Amino-4,5-dimethoxyphenyl)(p-tolyl)methanone

Similarity: 0.90

Amines

Chemical Structure| 42465-69-0

[ 42465-69-0 ]

1-(2-Amino-3,4,5-trimethoxyphenyl)ethanone

Similarity: 0.98

Chemical Structure| 42465-54-3

[ 42465-54-3 ]

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

Similarity: 0.94

Chemical Structure| 4101-30-8

[ 4101-30-8 ]

1-(2-Amino-4,5-dimethoxyphenyl)ethanone

Similarity: 0.92

Chemical Structure| 39996-22-0

[ 39996-22-0 ]

(2-Amino-4,5-dimethoxyphenyl)(phenyl)methanone

Similarity: 0.90

Chemical Structure| 391251-83-5

[ 391251-83-5 ]

(2-Amino-4,5-dimethoxyphenyl)(p-tolyl)methanone

Similarity: 0.90