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[ CAS No. 6940-76-7 ] {[proInfo.proName]}

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Chemical Structure| 6940-76-7
Chemical Structure| 6940-76-7
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Quality Control of [ 6940-76-7 ]

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Product Details of [ 6940-76-7 ]

CAS No. :6940-76-7 MDL No. :MFCD00001096
Formula : C3H6ClI Boiling Point : -
Linear Structure Formula :I(CH2)3Cl InChI Key :SFOYQZYQTQDRIY-UHFFFAOYSA-N
M.W : 204.44 Pubchem ID :81363
Synonyms :

Calculated chemistry of [ 6940-76-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.29
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 2.19
Consensus Log Po/w : 2.19

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.41
Solubility : 0.792 mg/ml ; 0.00387 mol/l
Class : Soluble
Log S (Ali) : -1.92
Solubility : 2.47 mg/ml ; 0.0121 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.67
Solubility : 0.441 mg/ml ; 0.00216 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.24

Safety of [ 6940-76-7 ]

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

Application In Synthesis of [ 6940-76-7 ]

* 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 [ 6940-76-7 ]

[ 6940-76-7 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 6940-76-7 ]
  • [ 98968-72-0 ]
  • [ 121006-55-1 ]
  • 2
  • [ 6940-76-7 ]
  • [ 105228-46-4 ]
  • (3R,5R,6S)-3-(3-Chloro-propyl)-2-oxo-5,6-diphenyl-morpholine-4-carboxylic acid benzyl ester [ No CAS ]
  • 3
  • [ 6940-76-7 ]
  • [ 70298-89-4 ]
  • [ 121006-60-8 ]
  • 4
  • [ 13781-53-8 ]
  • [ 6940-76-7 ]
  • 5-chloro-2-thiophen-3-yl-pentanenitrile [ No CAS ]
  • 5
  • [ 6940-76-7 ]
  • [ 326-62-5 ]
  • 5-chloro-2-(2-fluoro-phenyl)-pentanenitrile [ No CAS ]
  • 6
  • [ 110-91-8 ]
  • [ 6940-76-7 ]
  • [ 57616-74-7 ]
YieldReaction ConditionsOperation in experiment
32% A solution of morpholine (2 mL, 23.0 mmol) in /V,A/-dimethylformamide (15 mL) was treated with potassium carbonate (4.75g, 34.4 mmol) and1-chloro-3-iodopropane (3.7 mL, 34.4 mmol). After 16h, the reaction mixture was partitioned between EtOAc and H20. The aqueous layer was washed with EtOAc(15x). The combined organic layers were dried (Na2S04) and concentrated. 1H NMR indicated a very large amount of DMF still remaining, so the product was taken up in EtOAc and washed with H20. The organic layer was washed with brine, dried (Na2S04) and concentrated. The resulting pale yellow oil was taken up in Et20 and treated with 4N HCI in dioxane to precipitate the product, affording 1.45g (32%) of the hydrochloride salt of 4-(3-chloropropyl)morpholine as a white solid. 1H NMR (D20): 8 3.94 (br m, 2H), 3.70 (brm, 2H), 3.53 (m, 2H), 3.15 (brm, 2H), 3.19 (m, 2H), 3.10 (brm, 2H), 2.08 (m, 2H).
  • 7
  • [ 103260-44-2 ]
  • [ 6940-76-7 ]
  • [ 1123192-39-1 ]
YieldReaction ConditionsOperation in experiment
Synthesis of ethyl 5-chloro-2-(tetrahydropyran-4-yl)-valerate 672 mg of the title compound was obtained from ethyl (tetrahydropyran-4-yl)acetate (CAS No. 103260-44-2, 650 mg) and 1-chloro-3-iodopropane (0.61 ml) according to the method in Example 113. The property value of the compound is as follows. ESI-MS; m/z 249 [M++H].
  • 8
  • [ 6940-76-7 ]
  • [ 1027-35-6 ]
  • ethyl 3-(3-chloropropyl)-4-oxopyrrolidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% With triethylamine; In tetrahydrofuran; Embodiment 6 Preparation of 1-ethoxycarbonyl-4-(3-chloropropyl)-3-pyrrolidone <strong>[1027-35-6]1-benzyl-4-ethoxycarbonyl-3-pyrrolidone</strong> (2.5 g, 10.1 mmol) is dissolved in 25 ml tetrahydrofuran and then cooled by ice water bath, triethylamine (2 g, 20.2 mmol) is added and stirring is performed for 30 minutes, 1-chloro-3-iodopropane (4.12 g, 20.2 mmol) is dripped, this dripping is finished 30 minutes later, afterwards, the temperature is raised to room temperature for the purpose of continuous reaction for 18 hours. Extraction is carried out by methylene dichloride (10 ml*3 times) at the end of reaction, organic phase is combined and dried by anhydrous sodium sulfate, and the solvent is dried by concentration under reduced pressure to obtain oily product, which is then purified by column chromatography to obtain oily product (6-1) (2.12 g, 6.57 mmol, yield 65percent). 1H NMR (500 MHz, CDCl3) delta7.34-7.27 (m, 5H), 4.17 (q, J=7.1 Hz, 2H), 3.71 (s, 2H), 3.48-3.51 (m, 2H), 3.40 (d, J=9.6 Hz, 1H), 3.19 (d, J=17.2 Hz, 1H), 2.99 (d, J=17.2 Hz, 1H), 2.73 (d, J=9.6 Hz, 1H), 2.04-2.02 (m, 1H), 1.92-1.89 (m, 2H), 1.71-1.69 (m, 1H), 1.24 (t, J=7.1 Hz, 3H). MS-ESI: m/z: 324 (M++1).
  • 9
  • [ 6940-76-7 ]
  • [ 1027-35-6 ]
  • [ 1430075-12-9 ]
YieldReaction ConditionsOperation in experiment
65% <strong>[1027-35-6]1-benzyl-4-ethoxycarbonyl-3-pyrrolidone</strong> (2.5g, 10.1mmol) is dissolved in 25ml tetrahydrofuran and then cooled by ice water bath, triethylamine (2g, 20.2mmol) is added and stirring is performed for 30 minutes, 1-chloro-3-iodopropane (4.12g, 20.2mmol) is dripped, this dripping is finished 30 minutes later, afterwards, the temperature is raised to room temperature for the purpose of continuous reaction for 18 hours. Extraction is carried out by methylene dichloride (10ml × 3 times) at the end of reaction, organic phase is combined and dried by anhydrous sodium sulfate, and the solvent is dried by concentration under reduced pressure to obtain oily product, which is then purified by column chromatography to obtain oily product (6-1) (2.12g, 6.57mmol, yield 65percent). 1H NMR (500 MHz, CDCl3) delta7.34-7.27 (m, 5H), 4,17 (q, J = 7.1Hz, 2H), 3.71(s, 2H), 3.48-3.51(m, 2H), 3.40 (d, J = 9.6Hz ,1H), 3.19 (d, J = 17.2Hz,1H), 2.99 (d, J =17.2Hz,1H), 2.73 (d, J = 9.6Hz, 1H),2.04-2.02(m, 1H),1.92-1.89(m,2H),1.71-1.69(m, 1H),1.24(t, J = 7.1Hz, 3H). MS-ESI: m/z:324(M++1).
  • 10
  • [ 6940-76-7 ]
  • [ 15893-42-2 ]
  • 6-chloro-1-(4-methoxyphenyl)hexan-3-one [ No CAS ]
  • 11
  • [ 6940-76-7 ]
  • [ 6628-68-8 ]
  • diethyl 2-(3-chloropropyl)-2-phenethylmalonate [ No CAS ]
  • 12
  • [ 6940-76-7 ]
  • [ 34074-22-1 ]
  • 1,3-dichloro-2-(3-chloropropoxy)-5-iodobenzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
1.27 g With caesium carbonate; In N,N-dimethyl-formamide; at 60℃; for 5h;Inert atmosphere; To a solution of 2,6-dichloro- 4-iodo-phenol (1) (1.0 g, 3.46 mmol) in DMF (20 mL) was added l-chloro-3-iodo-propane (2) (708 mg, 3.46 mmol) and CS2CO3 (2.26 g, 6.92 mmol) under N2 atmosphere at 20 C. The reaction was stirred at 60 C for 5 hours. TLC showed the reaction was completed. The solution was poured into H2O (20 mL), extracted with EtOAc (50 mL x 3). The combined organic layers were washed with brine (50 mL x 3), dried over NaiSOr. filtered and concentrated under reduced pressure. The residue was purified by silica-gel column chromatography to give 1,3- dichloro-2-(3-chloropropoxy)-5-iodobenzene (80.0 %, 1.27 g, yield: 80.3 %) as brown oil. NMR(400MHz, CHCb-d) d 7.63 (s, 2H), 4.15 (t, .7=5.7 Hz, 2H), 3.85 (t, 7=6.4 Hz, 2H), 2.28 (t..7=6. 1 Hz. 2H).
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