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[ CAS No. 53716-49-7 ] {[proInfo.proName]}

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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 53716-49-7
Chemical Structure| 53716-49-7
Structure of 53716-49-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 53716-49-7 ]

CAS No. :53716-49-7 MDL No. :MFCD00079028
Formula : C15H12ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :PUXBGTOOZJQSKH-UHFFFAOYSA-N
M.W : 273.71 Pubchem ID :2581
Synonyms :
Carprodyl;NSC 297935;Rovera;Imafen;Novox;quellin;C 5720;Ro 20-5720;Ridamyl;Rimadyl;Imadyl

Calculated chemistry of [ 53716-49-7 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.13
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 77.17
TPSA : 53.09 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 4.05
Log Po/w (WLOGP) : 4.16
Log Po/w (MLOGP) : 3.07
Log Po/w (SILICOS-IT) : 4.1
Consensus Log Po/w : 3.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.46
Solubility : 0.00943 mg/ml ; 0.0000344 mol/l
Class : Moderately soluble
Log S (Ali) : -4.87
Solubility : 0.0037 mg/ml ; 0.0000135 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.38
Solubility : 0.00113 mg/ml ; 0.00000413 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 53716-49-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310-P321-P330-P405-P501 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 53716-49-7 ]

* 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 [ 53716-49-7 ]

[ 53716-49-7 ] Synthesis Path-Downstream   1~87

  • 1
  • [ 3886-69-9 ]
  • [ 53716-49-7 ]
  • (S,R)-N-(2-phenethyl)-α-methyl(6-chloro-9H-carbazol-2-yl)acetamide [ No CAS ]
  • (R,R)-N-(2-phenethyl)-α-methyl(6-chloro-9H-carbazol-2-yl)acetamide [ No CAS ]
  • 4
  • [ 127-09-3 ]
  • [ 53716-49-7 ]
  • diethylaminoethyl 6-chloro-α-methyl-9H-carbazole-2-acetate acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
87.8% Preparation of diethylaminoethyl 6-chloro-alpha-methyl-9H-carbazole-2-acetate.AcOH.; [54] 60 g of Polymer-bound triethylamine (3 mol/g, 100-200 mesh) was suspended in180 ml of chloroform. 27.4 g (0.1 mol) of 6-chloro-alpha-methyl-9H-carbazole-2-acetic acid, was added into the mixture with stirring. 43 g (0.15mol) of diethylaminoethyl bromide.HBr was added into the mixture and the mixture was stirred for 5 hours at RT. The polymer was removed by filtration and washed with tetrahydrofuran (3 x 50 ml). 8.2 g (0.1 mol) of sodium acetate was added into the reaction mixture with stirring. <n="33"/>The mixture was stirred for 2 h. The solid was removed by filtration and washed with chloroform (3 x 50 ml). The solution was concentrated in vacuo to 100 ml. Then 300 ml of hexane was added into the solution. The solid product was collected by filtration and washed with hexane (3 x 100 ml). After drying, it yielded 38 g of the desired product (87.8%). Hygroscopic product; Solubility in water: 400 mg/ml; Elementary analy Jsis: C 23 H 29 ClN 2 O 4 ;' MW: 432.94. Calculated % C: 63.81; ' H: 6.75; ' Cl: 8.19,' N:6.47; O: 14.78; Found % C: 63.85; H: 6.78; Cl: 8.17; N: 6.44; O: 14.76. 1H-NMR (400 MHz, D2O): delta: 1.39 (t, 6H), 1.47 (d, 3H), 2.11 (s, 3H), 3.21 (m, 4H), 3.49(m, 2H), 3.77 (m, IH), 4.48 (t, 2H), 6.80 (b, IH), 6.85 (m, IH), 7.10 (m, IH), 7.05 (m, IH), 7.26 (m, IH), 7.34 (m, IH), 7.50 (m, IH), 7.52 (m, IH).
  • 5
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  • BSc3041 [ No CAS ]
  • 6
  • [ 53716-49-7 ]
  • BSc2842 [ No CAS ]
  • 7
  • [ 53716-49-7 ]
  • 2-(9-benzenesulfonyl-6-chloro-9<i>H</i>-carbazol-2-yl)-propionic acid [ No CAS ]
  • 8
  • [ 53716-49-7 ]
  • 2-(6-chloro-9-(3-methoxybenzyl)-9H-carbazol-2-yl)propanoic acid [ No CAS ]
  • 9
  • [ 53716-49-7 ]
  • 2-[6-chloro-9-(3-chloro-benzenesulfonyl)-9<i>H</i>-carbazol-2-yl]-propionic acid [ No CAS ]
  • 10
  • [ 53716-49-7 ]
  • 2-[6-chloro-9-(3-fluoro-benzenesulfonyl)-9<i>H</i>-carbazol-2-yl]-propionic acid [ No CAS ]
  • 11
  • [ 53716-49-7 ]
  • 2-[6-chloro-9-(toluene-4-sulfonyl)-9<i>H</i>-carbazol-2-yl]-propionic acid [ No CAS ]
  • 12
  • [ 53716-49-7 ]
  • 2-[6-chloro-9-(3-nitro-benzyl)-9<i>H</i>-carbazol-2-yl]-propionic acid [ No CAS ]
  • 13
  • [ 53716-49-7 ]
  • 2-(6-chloro-9-((4-chlorophenyl)sulfonyl)-9H-carbazol-2-yl)propanoic acid [ No CAS ]
  • 14
  • [ 53716-49-7 ]
  • 2-[6-chloro-9-(2-fluoro-benzenesulfonyl)-9<i>H</i>-carbazol-2-yl]-propionic acid [ No CAS ]
  • 15
  • [ 53716-49-7 ]
  • 2-[9-(2-bromo-benzenesulfonyl)-6-chloro-9<i>H</i>-carbazol-2-yl]-propionic acid [ No CAS ]
  • 16
  • [ 53716-49-7 ]
  • 2-[9-(4-bromo-benzenesulfonyl)-6-chloro-9<i>H</i>-carbazol-2-yl]-propionic acid [ No CAS ]
  • 17
  • [ 53716-49-7 ]
  • BSc3039 [ No CAS ]
  • 18
  • [ 53716-49-7 ]
  • 2-[6-chloro-9-(4-fluoro-benzenesulfonyl)-9<i>H</i>-carbazol-2-yl]-propionic acid [ No CAS ]
  • 19
  • [ 53716-49-7 ]
  • 2-[6-chloro-9-(4-cyano-benzenesulfonyl)-9<i>H</i>-carbazol-2-yl]-propionic acid [ No CAS ]
  • 20
  • [ 53716-49-7 ]
  • 2-(6-chloro-9-nonyl-9<i>H</i>-carbazol-2-yl)-propionic acid [ No CAS ]
  • 21
  • [ 53716-49-7 ]
  • 2-[6-chloro-9-(3-nitro-benzenesulfonyl)-9<i>H</i>-carbazol-2-yl]-propionic acid [ No CAS ]
  • 22
  • [ 53716-49-7 ]
  • 2-[6-chloro-9-(4-nitro-benzenesulfonyl)-9<i>H</i>-carbazol-2-yl]-propionic acid [ No CAS ]
  • 23
  • [ 53716-49-7 ]
  • 2-[6-chloro-9-(4,5-dibromo-thiophene-2-sulfonyl)-9<i>H</i>-carbazol-2-yl]-propionic acid [ No CAS ]
  • 24
  • [ 53716-49-7 ]
  • 2-[6-chloro-9-(3,5-difluoro-benzenesulfonyl)-9<i>H</i>-carbazol-2-yl]-propionic acid [ No CAS ]
  • 25
  • [ 53716-49-7 ]
  • 2-[6-chloro-9-(4-propyl-benzenesulfonyl)-9<i>H</i>-carbazol-2-yl]-propionic acid [ No CAS ]
  • 26
  • [ 53716-49-7 ]
  • [ 918547-72-5 ]
  • 27
  • [ 53716-49-7 ]
  • 2-[6-chloro-9-(3-trifluoromethoxy-benzyl)-9<i>H</i>-carbazol-2-yl]-propionic acid [ No CAS ]
  • 28
  • [ 53716-49-7 ]
  • 2-[6-chloro-9-(octane-1-sulfonyl)-9<i>H</i>-carbazol-2-yl]-propionic acid [ No CAS ]
  • 29
  • [ 53716-49-7 ]
  • 2-[9-(biphenyl-4-sulfonyl)-6-chloro-9<i>H</i>-carbazol-2-yl]-propionic acid [ No CAS ]
  • 30
  • [ 53716-49-7 ]
  • [ 918547-60-1 ]
  • 31
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  • [ 918547-83-8 ]
  • 32
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  • [ 918547-74-7 ]
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  • [ 918547-73-6 ]
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  • [ 918547-71-4 ]
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  • [ 918547-69-0 ]
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  • [ 918547-62-3 ]
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  • [ 918547-68-9 ]
  • 38
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  • [ 918547-70-3 ]
  • 39
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  • [ 918547-61-2 ]
  • 40
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  • [ 918547-67-8 ]
  • 41
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  • [ 918547-75-8 ]
  • 42
  • [ 53716-49-7 ]
  • [ 918547-80-5 ]
  • 44
  • [ 53716-49-7 ]
  • [ 918547-78-1 ]
  • 45
  • [ 53716-49-7 ]
  • [ 918547-85-0 ]
  • 46
  • [ 53716-49-7 ]
  • [ 918547-76-9 ]
  • 47
  • [ 53716-49-7 ]
  • [ 918547-82-7 ]
  • 48
  • [ 53716-49-7 ]
  • [ 918547-65-6 ]
  • 49
  • [ 53716-49-7 ]
  • [ 918547-64-5 ]
  • 50
  • [ 53716-49-7 ]
  • [ 918547-66-7 ]
  • 51
  • [ 53716-49-7 ]
  • [ 918547-86-1 ]
  • 52
  • [ 53716-49-7 ]
  • [ 918547-79-2 ]
  • 53
  • [ 53716-49-7 ]
  • 2-[9-(3,5-bis-trifluoromethyl-benzenesulfonyl)-6-chloro-9<i>H</i>-carbazol-2-yl]-propionic acid [ No CAS ]
  • 54
  • [ 53716-49-7 ]
  • [ 918547-77-0 ]
  • 55
  • [ 53716-49-7 ]
  • [ 918547-63-4 ]
  • 56
  • [ 53716-49-7 ]
  • 2-(6-chloro-9-{3-[5-(2-oxo-hexahydro-thieno[3,4-<i>d</i>]imidazol-6-yl)-pentanoylamino]-benzyl}-9<i>H</i>-carbazol-2-yl)-propionic acid [ No CAS ]
  • 57
  • [ 53716-49-7 ]
  • [ 918547-81-6 ]
  • 58
  • [ 53716-49-7 ]
  • [ 730977-74-9 ]
  • 60
  • [ 71208-54-3 ]
  • [ 53716-49-7 ]
  • 61
  • [ 23592-74-7 ]
  • [ 53716-49-7 ]
  • 64
  • [ 92841-22-0 ]
  • [ 53716-49-7 ]
  • 68
  • [ 70929-08-7 ]
  • [ 53716-49-7 ]
YieldReaction ConditionsOperation in experiment
13 mg. (32.3%) In ethanol; EXAMPLE 11 Preparation of 6-chloro-alpha-methylcarbazole-2-acetic acid A mixture of 40 mg. of 6-chloro-alpha-methylenecarbazole-2-acetic acid, 50 ml. of ethanol and 30 mg. of platinum oxide was shaken in an atmosphere of hydrogen (initial pressure 54 lbs. per square inch) at room temperature. After 7 hours, the hydrogen uptake had stopped. The catalyst was filtered from the mixture and following evaporation of the ethanol the residue was crystallized from chloroform; yielding 13 mg. (32.3%), mp 184-186 (dec.), the nmr of which was identical to an authentic sample of 6-chloro-alpha-methylcarbazole-2-acetic acid.
  • 69
  • [ 53716-49-7 ]
  • zinc (2-(6-chlorocarbazol-2-yl)propionate) [ No CAS ]
YieldReaction ConditionsOperation in experiment
In ethanol; water; Example 3 Preparation of zinc (2-(6-chlorocarbazol-2-yl)propionate) of Formula (III), abbreviated to LV-236 100 ml of water and 45 mg (0.55 mmoles) of zinc oxide were added over 400 mg (1.4 mmoles) of 2-(6-chlorocarbazol-2-yl)propionic acid. The reaction mixture was stirred under reflux for several hours (4-10 hours), after which it was allowed to cool to 60 C and 100 ml of ethanol were added while maintaining the stirring and the temperature to between 40-60 C for a further 30 minutes. The mixture is filtered and the solid was washed with an ethanol/water mixture and allowed to dry at room temperature. Thus a white solid was obtained having the same characteristics as that of the previous example.
  • 70
  • [ 5970-45-6 ]
  • [ 53716-49-7 ]
  • zinc (2-(6-chlorocarbazol-2-yl)propionate) [ No CAS ]
YieldReaction ConditionsOperation in experiment
In ethanol; water; Example 2 Preparation of zinc (2-(6-chlorocarbazol-2-yl)propionate) of Formula (III), abbreviated to LV-236 50 ml of ethanol, 50 ml of water and 133 mg (0.60 mmoles) of zinc acetate dihydrate are added over 500 mg (1.8 mmoles) of 2-(6-chlorocarbazol-2-yl)propionic acid. The reaction mixture was stirred at 80 C for several hours (4-10 hours), after which it was filtered and the solid was washed with an ethanol/water mixture and allowed to dry at room temperature. There was thus obtained a white solid having the same characteristics as that of the previous example.
  • 71
  • [ 38483-29-3 ]
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  • [ 1068441-06-4 ]
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  • [ 21981-52-2 ]
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  • [ 1333215-37-4 ]
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  • [ 1333215-39-6 ]
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  • [ 1402840-64-5 ]
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  • [ 1402840-87-2 ]
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