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[ CAS No. 4693-91-8 ] {[proInfo.proName]}

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Chemical Structure| 4693-91-8
Chemical Structure| 4693-91-8
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Product Details of [ 4693-91-8 ]

CAS No. :4693-91-8 MDL No. :MFCD00075474
Formula : C9H9ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CXJOONIFSVSFAD-UHFFFAOYSA-N
M.W : 184.62 Pubchem ID :2734688
Synonyms :

Calculated chemistry of [ 4693-91-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.7
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 2.4
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 1.74
Log Po/w (SILICOS-IT) : 2.67
Consensus Log Po/w : 2.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.67
Solubility : 0.396 mg/ml ; 0.00214 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.47 mg/ml ; 0.00255 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.0591 mg/ml ; 0.00032 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 4693-91-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 4693-91-8 ]

* 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 [ 4693-91-8 ]

[ 4693-91-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 932-32-1 ]
  • [ 4693-91-8 ]
  • [ 1188327-78-7 ]
  • 2
  • [ 777-12-8 ]
  • [ 4693-91-8 ]
  • [ 1579991-09-5 ]
YieldReaction ConditionsOperation in experiment
44% at 110℃; for 0.166667h;Microwave irradiation; General procedure: Amide formation: (0088) The acid chloride (1 eq) formed on the corresponding 2-aminobenzothiazole (1 eq) is added introduced in a microwave vial. The vial is introduced in the microwave reactor and heated to the temperature for the time indicated in each case. Dichloromethane (50 mL) is added and extracted with a 0.1 M HCl (50 mL) solution. Next, the organic phase is washed with saturated NaHC03 solution (50 mL) and then with saturated NaCl (50 mL) solution. The organic phase is dried over anhydrous MgS04 and the solvent removed under reduced pressure. The residue obtained was purified by flash column chromatography using Isolera One equipment. In all cases a mixture of hexane and ethyl acetate was used as eluent. All the acid chlorides required for the synthesis of the amide derivatives were synthesised in situ except: 2-(4-chlorophenyl)acetyl chloride, 2-(2,5-dimethoxyphenyl)acetyl chloride and 2-phenylbutanoyl chloride, which were purchased directly from the company Sigma AldrichN-(6-trifluoromethylbenzothiazole-2-yl)-2-(4-methoxyphenyl)acetamide (3): (0090) Reagents: 2-(4-methoxyphenyl)acetyl chloride (21 1.7 mg, 1.2 mmol), 2-amino-6-trifluoromethylbenzothiazole (250 mg, 1.2 mmol) and THF (1 mL). Reaction conditions: 10 min under microwave irradiation at 110°C. Purification by flash column chromatography using hexane/ethyl acetate (3:1) to obtain a yellow solid. Yield: 184.8 mg, 44percent. Mp: 133°C-134°C 1H NMR (300 MHz, DMSO-d6) delta: 12.79 (s, 1 H), 8.47 (s, 1 H), 7.90 (d, J = 8.5 Hz, 1 H), 7.73 (d, J = 8.5 Hz, 1 H), 7.26 (d, J = 8.6 Hz, 2H), 6.89 (d, J = 8.7 Hz, 2H), 3.77 (s, 2H), 3.72 (s, 3H). 13C NMR (75 MHz, DMSO-d6) delta: 171.0, 161.1, 158.3, 151.3, 132.0, 130.4, 126.3, 124.5 (d, J = 272.2 Hz), 123.7 (d, J = 31.9 Hz), 122.9 (d, J = 3.7 Hz), 120.9, 119.8 (d, J = 4.3 Hz), 113.9, 55.0, 40.9. HPLC purity: >99percent. MS (ES) m/z: 367 [M+H]+. Elemental analysis (C17H13F3N2O2S): Theoretical percentC 55.73, percentH 3,58, percentN 7,65, percentS 8.75; Found percentC 55.48, percentH 3.31, percentN 7.44, percentS 8,97.
  • 3
  • [ 23218-93-1 ]
  • [ 4693-91-8 ]
  • methyl 3-amino-5-(2-(4-methoxyphenyl)acetamido)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% To a separate oven-dried sample vial equipped with Teflon coated stir bar, 3- amino-5-nitrobenzoate (49 mg, 0.25 mmol), triethylamine (33 mg, 0.33 mmol), CH2C12 (1 mL) were sequentially added. The resulting solution was cooled to 0 C and 2-(4- methoxyphenyl)acetyl chloride (46 mg, 0.25 mmol) was added dropwise to the reaction mixture, then slowly warmed to ft and stirred for 2 h. After the reaction, H20 (1 mL) was added, the organic phase was separated and the volatiles were removed under vacuum. To the residue was transferred iron nanomaterial (12 mg, 0.8%) and 2 wt % TPGS-750-M (1 mL), and stirred at ft for 1 mm. The septum was removed and NaBH4 (21 mg, 0.55 mmol) was slowly added to the reaction mixture. During addition of NaBH4, the reaction mixture turned black with evolution of hydrogen gas. The vial was covered and the contents stirred vigorously for 8 h. The mixture was then extracted with EtOAc (0.3 mL x 2), concentrated in vacuo, and purified by flash chromatography over silica gel with EtOAc/hexanes (15/85 to 30/70) to yield methyl 3-amino-5-(2-(4-methoxyphenyl)acetamido)benzoate 56 (63 mg, 0.2 mmol, 80%) as a colorless oil; Spectral data matched the literature. GC-MS, mlz: 314 [Mj.
  • 4
  • [ 65826-95-1 ]
  • [ 4693-91-8 ]
  • C18H19NO2 [ No CAS ]
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