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[ CAS No. 111252-41-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 111252-41-6
Chemical Structure| 111252-41-6
Chemical Structure| 111252-41-6
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Product Details of [ 111252-41-6 ]

CAS No. :111252-41-6 MDL No. :MFCD12198075
Formula : C8H7ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WNVMEYJIQAAXGD-SNAWJCMRSA-N
M.W : 170.59 Pubchem ID :13100386
Synonyms :

Calculated chemistry of [ 111252-41-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.57
TPSA : 30.21 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 0.73
Log Po/w (SILICOS-IT) : 2.67
Consensus Log Po/w : 2.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.44 mg/ml ; 0.00258 mol/l
Class : Soluble
Log S (Ali) : -2.63
Solubility : 0.396 mg/ml ; 0.00232 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.385 mg/ml ; 0.00225 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.85

Safety of [ 111252-41-6 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P260-P264-P270-P271-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P403+P233-P405-P501 UN#:2923
Hazard Statements:H301-H311-H314-H331 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 111252-41-6 ]

* 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 [ 111252-41-6 ]

[ 111252-41-6 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 111252-41-6 ]
  • [ 946489-01-6 ]
YieldReaction ConditionsOperation in experiment
With diethyl ether; ammonia
With ammonia; sodium hydroxide
  • 2
  • [ 54160-40-6 ]
  • [ 111252-41-6 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride; diethyl ether
With thionyl chloride; N,N-dimethyl-formamide In benzene
With thionyl chloride In chloroform at 20℃; for 12h; 3.2. General synthesis of unsaturated acyl chlorides (2b-2j) General procedure: Thionyl chloride (22 mL, 0.3 mol, freshly distilled) was added to a solution of suitable carboxylic acid (3a-3g) (0.1 mol) in 100 mL of chloroform at room temperature. The mixture was allowed to stand for 12 h. Then the solvent and excess SOCl2 were distilled in vacuo. The residue was pure enough to be used as an acylating reagent without further purification.
  • 3
  • [ 111252-41-6 ]
  • [ 124-40-3 ]
  • [ 111252-82-5 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran; water Yield given;
  • 4
  • [ 620-02-0 ]
  • [ 111252-41-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: pyridine 2: thionyl chloride; diethyl ether
Multi-step reaction with 2 steps 1: pyridine; piperidine / 2.08 h / 90 - 95 °C 2: thionyl chloride / chloroform / 12 h / 20 °C
  • 5
  • [ 111252-41-6 ]
  • ethyl trans-3-carbamoyl-5,5'-dimethyl-2,3-dihydro-[2,2'-bifuran]-4-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium hydroxide; ammonia 2: manganese(III) triacetate dihydrate; acetic acid / 60 - 70 °C / Inert atmosphere
  • 6
  • [ 111252-41-6 ]
  • trans-4-acetyl-5,5'-dimethyl-2,3-dihydro-[2,2'-bifuran]-3-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium hydroxide; ammonia 2: manganese(III) triacetate dihydrate; acetic acid / 60 - 70 °C / Inert atmosphere
  • 7
  • [ 111252-41-6 ]
  • trans-6,6-dimethyl-2-(5-methylfuran-2-yl)-4-oxo-2,3,4,5,6,7-hexahydro-1-benzofuran-3-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium hydroxide; ammonia 2: manganese(III) triacetate dihydrate; acetic acid / 60 - 70 °C / Inert atmosphere
  • 8
  • [ 110-85-0 ]
  • [ 111252-41-6 ]
  • (2E,2'E)-1,1'-(piperazine-1,4-diyl)bis(3-(5-methylfuran-2-yl)prop-2-en-1-one) [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% Stage #1: piperazine With triethylamine In chloroform for 0.25h; Cooling with ice; Stage #2: (E)-3-(5-methylfuran-2-yl)acryloyl chloride In chloroform 3.6. General synthesis procedure for symmetrical diacyl piperazine compounds (5a, 5b) General procedure: Piperazine (2a) (860 mg, 10 mmol) and Et3N (22 mmol) were dissolved in 10 mL of chloroform in a reaction flask. The solution was stirred in an ice bath for 15 min. Then a dilute solution of the related acylating agent (1a, 1b) (22 mmol) in CHCl3 was added dropwise. After instillation, the reaction was removed from the ice bath and allowed to stir overnight. Water was added and crude product was extracted with chloroform. Combined organic phases were dried over anhydrous Na2SO4 and evaporated. The crude product was purified by column chromatography on silica gel using EtOAc-methanol (1:1) as eluent. (2E,2’E)-1,1’-(Piperazine-1,4-diyl)bis(3-(5-methylfuran-2-yl)prop-2-en-1-one) (5a): Yield: 3.1 g, 84%. Mp: 275-277 ° C. IR (ATR): 980, 1209, 1426, 1603, 1644, 1748, 2850, 2921, 3686 cm-1 . 1 H NMR (400 MHz, CDCl3) , δ (ppm): 7.43 (2H, d, J = 14.8 Hz), 6.69 (2H, d, J = 14.8 Hz), 6.47 (2H, d, J = 2.8 Hz), 6.07 (2H, d, J = 2.8 Hz), 3.74 (8H, s), 2.35 (6H, s). 13 C NMR (100 MHz, CDCl3) , δ (ppm): 165.80, 154.83, 150.09, 130.48, 116.06, 111.81, 108.75, 45.6, 42.3, 13.89. HRMS (ESI): (m/z) calcd. for C20 H22 N2 O4 , (M+Na)+ 377.14717, found: 377.14695.
  • 9
  • 2-methyl-1-(piperazin-1-yl)prop-2-en-1-one [ No CAS ]
  • [ 111252-41-6 ]
  • (E)-1-(4-methacryloylpiperazine-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% Stage #1: 2-methyl-1-(piperazin-1-yl)prop-2-en-1-one With triethylamine In chloroform for 0.25h; Cooling with ice; Stage #2: (E)-3-(5-methylfuran-2-yl)acryloyl chloride In chloroform 3.7. General synthesis procedure for nonsymmetrical diacyl piperazine compounds (5c-k) General procedure: Methacryloyl piperazine (1b, 10 mmol) and Et3N (22 mmol) was dissolved in 10 mL of chloroform in a reaction flask. The solution was stirred in an ice bath for 15 min. Then a dilute solution of the related acylating agent (2c-2j) (22 mmol) in CHCl3 was added dropwise. After instillation, the reaction was removed from the ice bath and allowed to stir overnight. Water was added and crude product was extracted with chloroform. Combined organic phases were dried over anhydrous Na2SO4 and evaporated. The crude product was purified by column chromatography on silica gel using EtOAc-methanol (1:1) as eluent.
  • 10
  • [ 111252-41-6 ]
  • [ 13961-36-9 ]
  • (E)-1-(4-allylpiperazine-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% Stage #1: 1-allylpiperazine With triethylamine In chloroform for 0.25h; Cooling with ice; Stage #2: (E)-3-(5-methylfuran-2-yl)acryloyl chloride In chloroform 3.8. General synthesis procedure for alkyl-acyl piperazine compounds (5l-5w) General procedure: Ally piperazine (2c) or cinnamyl piperazine (2d) (10 mmol) and Et3N (20 mmol) were dissolved in 10 mL of chloroform. The solution was stirred in an ice bath for 15 min. Then a dilute solution of related acylating reagents (13 mmol) in CHCl3 was added dropwise. After instillation, the reaction was removed from the ice bath and allowed to stir overnight. Water was added and crude product was extracted with chloroform. Combined organic phases were dried over anhydrous Na2SO4 and evaporated. The crude product was purified by column chromatography on silica gel using EtOAc-methanol (1:1) as eluent. 3.8.1. (E) -1-(4-Allylpiperazine-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one (5l): Yield: 1.7 g, 63%. Oily product. IR (ATR): 1001, 1220, 1367, 1428, 1647, 1739, 2360, 2799, 2943 cm1 . 1 H NMR (400 MHz, CDCl3) , δ (ppm): 7.39 (1H, d, J = 14.8 Hz), 6.69 (1H, d, J = 14.8 Hz), 6.44 (1H, d, J = 3.2 Hz), 6.05 (1H, d, J = 3.2 Hz), 5.87 (1H, ddt, J = 17.2, 10, 6 Hz), 5.24 (1H, dd, J = 17.2, 1.2 Hz), 5.20 (1H, dd ,J = 10, 1.2 Hz), 3.73 (4H, s) 3.06 (2H, d, J = 6.8 Hz), 2.51 (4H, t, J = 5.2 Hz), 2.34 (3H, s). 13 C NMR (100 MHz, CDCl3) , δ (ppm): 165.45, 154.47, 150.24, 133.94, 129.87, 118.90, 115.50, 112.40, 108.60, 61.42, 53.16, 52.58, 45.45, 41.88, 14. HRMS (ESI): (m/z) calcd. for C15 H20 N2 O2 , (M+Na)+ 283.1417, found: 283.14169.
  • 11
  • trans-1-cinnamylpiperazine [ No CAS ]
  • [ 111252-41-6 ]
  • (E)-1-(4-cinnamylpiperazine-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% Stage #1: trans-1-cinnamylpiperazine With triethylamine In chloroform for 0.25h; Cooling with ice; Stage #2: (E)-3-(5-methylfuran-2-yl)acryloyl chloride In chloroform 3.8. General synthesis procedure for alkyl-acyl piperazine compounds (5l-5w) General procedure: Ally piperazine (2c) or cinnamyl piperazine (2d) (10 mmol) and Et3N (20 mmol) were dissolved in 10 mL of chloroform. The solution was stirred in an ice bath for 15 min. Then a dilute solution of related acylating reagents (13 mmol) in CHCl3 was added dropwise. After instillation, the reaction was removed from the ice bath and allowed to stir overnight. Water was added and crude product was extracted with chloroform. Combined organic phases were dried over anhydrous Na2SO4 and evaporated. The crude product was purified by column chromatography on silica gel using EtOAc-methanol (1:1) as eluent.
  • 12
  • [ 127-69-5 ]
  • [ 111252-41-6 ]
  • C19H19N3O5S [ No CAS ]
YieldReaction ConditionsOperation in experiment
11% With pyridine In acetone at 0℃; for 1h; Reflux; 1 As shown in Table 1, depending on the reaction conditions and coupling reagent used, the synthesis yield of the compound of Formula (Ia) varies from 17 to 44%. [table-us-00001-en] Yield of Formula Conditions (Ia) HATU, DIPEA, DMF, μW, 70° C., 25 min 44% HATU, DIPEA, DMF, rt, 48 h 28% EDCI, HOBt, Et3N, THF, rt, 48 h 25% EDCI, DIPEA, DMF, rt, 48 h 17% IBCF, DIPEA, DMF, μW, 70° C., 25 min 19% Ghosez reagent, DIPEA, DCM, rt, 72 h 32% Pyridine, rt, 18 h(a)(b) 0% Pyridine, acetone, 4° C., 30 min, and then reflux, 30 min(a)(c) 11%
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