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[ CAS No. 1889-71-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1889-71-0
Chemical Structure| 1889-71-0
Chemical Structure| 1889-71-0
Structure of 1889-71-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1889-71-0 ]

CAS No. :1889-71-0 MDL No. :MFCD00016342
Formula : C14H11ClO Boiling Point : -
Linear Structure Formula :- InChI Key :DXVALSKCLLBZEB-UHFFFAOYSA-N
M.W : 230.69 Pubchem ID :233840
Synonyms :

Calculated chemistry of [ 1889-71-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.13
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.45
Log Po/w (XLOGP3) : 3.81
Log Po/w (WLOGP) : 3.77
Log Po/w (MLOGP) : 3.78
Log Po/w (SILICOS-IT) : 4.39
Consensus Log Po/w : 3.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.03
Solubility : 0.0216 mg/ml ; 0.0000938 mol/l
Class : Moderately soluble
Log S (Ali) : -3.86
Solubility : 0.0316 mg/ml ; 0.000137 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.89
Solubility : 0.000297 mg/ml ; 0.00000129 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.55

Safety of [ 1889-71-0 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P272-P280-P305+P351+P338-P310-P302+P352-P363-P403-P501 UN#:3077
Hazard Statements:H317-H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1889-71-0 ]

* 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 [ 1889-71-0 ]

[ 1889-71-0 ] Synthesis Path-Downstream   1~97

  • 1
  • [ 87-48-9 ]
  • [ 1889-71-0 ]
  • 6-bromo-2-(4-chloro-phenyl)-3-phenyl-quinoline-4-carboxylic acid [ No CAS ]
  • 2
  • [ 108-90-7 ]
  • [ 103-80-0 ]
  • [ 1889-71-0 ]
YieldReaction ConditionsOperation in experiment
With aluminum (III) chloride; In dichloromethane; at 20℃; for 3h; To a mixture of compound 378B (1.54 g, 10 mmol) and chlorobenzene (1.45 g, 13 mmol) in dichloromethane (10 mL) was added AlCb (1.73 g, 13 mmol). The mixture was stirred at room temperature for 3 hours, poured into water (100 mL), and extracted with ethyl acetate (50 mL x 3). The combined organic layers was washed with brine (50 mL), dried over anhydrous sodium sulfate, concentrated, and purified with flash column chromatography on silica gel (ethyl acetate in petroleum ether, from 10% v/v) to afford Compound 378C. LC-MS (ESI) m/z: 231 [M+H]+.
  • 3
  • [ 100-63-0 ]
  • [ 1889-71-0 ]
  • [ 144054-14-8 ]
  • 4
  • [ 619-56-7 ]
  • [ 6921-34-2 ]
  • [ 1889-71-0 ]
  • 5
  • [ 4452-11-3 ]
  • [ 1889-71-0 ]
  • [ 855365-06-9 ]
  • 6
  • [ 50-00-0 ]
  • [ 25150-61-2 ]
  • [ 1889-71-0 ]
  • [ 40281-27-4 ]
  • 8
  • [ 50-00-0 ]
  • [ 1889-71-0 ]
  • 1,5-bis-(4-chloro-phenyl)-2,4-diphenyl-pentane-1,5-dione [ No CAS ]
  • 9
  • [ 109-95-5 ]
  • [ 1889-71-0 ]
  • 4-chloro-benzil-α'-oxime [ No CAS ]
  • 10
  • [ 1889-71-0 ]
  • [ 1889-78-7 ]
YieldReaction ConditionsOperation in experiment
91% With copper(II) nitrate trihydrate; hydrogen bromide; oxygen; In acetic acid; at 60℃; for 4.5h;Green chemistry; The representative example of oxidative bromination is described as follows: A mixture of 1.2 g acetophenone 1a (10 mmol) and 0.121 g Cu(NO3)2?3H2O (0.5mmol) was stirred and an oxygen balloon (about 0.5-1 L) was attached to the reaction system. Then 8mol/L aqueous solution of hydrobromic acid (1.5mL, 12mmol) was added dropwise to the mixture. The reaction mixture was then stirred at 70C and monitored by TLC or GC. After the completion of the reaction, the mixture was extracted with CH2Cl2. The organic extract was first washed with 5% sodium sulfite, saturated sodium bicarbonate solution, and then water and finally dried over anhydrous magnesium sulfate. The solvent was removed under vacuum and the residue was purified by column chromatography (silica gel, petroleum ether/dichloromethane 3:1) to afford the product, alpha-bromoacetophenone (2a) in 1.81 g, yield: 91%.
67% With bromine; In benzene; at 20℃; for 2h; To a solution of l-(4-Chlorophenyl)-2-phenyl ethanone, prepared following literature (J. Med. Chem., 2004, 47, P627), (500 mg, 2.17 mmol) in benzene (15 mL), was added bromine (347 mg, 2.17 mmol) slowly at room temperature and the resultant solution was continued to stirr for 2 hrs. at the same temperature. After removing the volatile matters on rotary evaporator the residue was dissolved in dichloromethane and washed with saturated sodium bicarbonate solution. The organic phase was dried over sodium sulfate and concentrated. The residue was then subjected <n="40"/>to silica gel column chromatography and the pure compound (450 mg, 67%) was isolated using ethyl acetate and petroleum ether as mixture. 1H NMR (CDCl3, 300 MHz, ppm): delta 7.94-7.91 (dd, J= 6.9 Hz and 1.8 Hz, 2H); 7.52- 7.49 (dd, J= 7.5Hz and 1.2 Hz, 2H); 7.44-7.33(m, 5H); 6.31 (s, IH).
With bromine; In chloroform; for 4h;Reflux; General procedure: Bromine (3.8mmol) was added dropwise to a solution of 11 (2.5mmol) in freshly distilled 44 CHCl3 (10mL). The mixture was heated under reflux until conversion was complete (monitored by TLC). After cooling, the solvent was evaporated under reduced pressure to provide a residue that was purified via column chromatography (silica gel, cyclohexane) to yield pure 24 alpha-bromoketone 12. Yields 70-85%.
  • 12
  • [ 1889-71-0 ]
  • [ 22711-23-5 ]
YieldReaction ConditionsOperation in experiment
With iodine; dimethyl sulfoxide; copper(II) oxide; at 100℃; for 4h; General procedure: A stirred solution of deoxybenzoin 1a (196 mg, 1.0 mmol), CuO (88 mg, 1.1 mmol), and iodine (279 mg, 1.1 mmol) was heated at 100 C for 4 h in DMSO (3 mL), after the disappearance of the starting material (TLC), 1,2-diamine 2a (324 mg, 3.0 mmol) was added and stirred for another 1 h. Then the reaction mixture was poured into 50 mL brine and the aqueous layer was extracted with EtOAc (3×50 mL). The extract was washed with Na2S2O3 solution, dried over anhydrous Na2SO4 then the solvent was removed under reduced pressure. The residue was purified by column chromatography on silica gel using petroleum ether/EtOAc as the eluent to give the expected products 3aa as the yellow solid (240 mg, 85% yield).
  • 13
  • [ 1889-71-0 ]
  • [ 28831-68-7 ]
Reference: [1],1929,p. 395
  • 14
  • [ 1889-71-0 ]
  • 4,α,α-trichloro-bibenzyl [ No CAS ]
  • 15
  • [ 1889-71-0 ]
  • 1-(4-chloro-phenyl)-2-phenyl-tetradecan-1-one [ No CAS ]
  • 16
  • [ 1889-71-0 ]
  • 1,2-diphenyl-octadecan-1-one [ No CAS ]
  • 17
  • [ 623-03-0 ]
  • benzyltri-n-butylphosphonium iodide [ No CAS ]
  • [ 1889-71-0 ]
  • 18
  • [ 62-55-5 ]
  • [ 1889-71-0 ]
  • [ 87947-15-7 ]
  • 20
  • [ 74-88-4 ]
  • [ 1889-71-0 ]
  • [ 126866-24-8 ]
  • 21
  • [ 593-60-2 ]
  • [ 1889-71-0 ]
  • [ 67946-08-1 ]
  • 22
  • [ 1889-71-0 ]
  • [ 69643-34-1 ]
  • 24
  • [ 5681-31-2 ]
  • [ 1889-71-0 ]
  • 25
  • [ 39774-18-0 ]
  • [ 6332-83-8 ]
  • [ 1889-71-0 ]
  • 26
  • [ 100-39-0 ]
  • [ 122-01-0 ]
  • [ 1889-71-0 ]
  • 28
  • [ 72867-63-1 ]
  • [ 1889-71-0 ]
  • 30
  • [ 122-01-0 ]
  • [ 131973-46-1 ]
  • [ 1889-71-0 ]
  • 31
  • [ 68-11-1 ]
  • [ 1889-71-0 ]
  • 2-Benzyl-2-(4-chloro-phenyl)-[1,3]oxathiolan-5-one [ No CAS ]
  • 33
  • 2-(4-Chloro-phenyl)-1,3-diphenyl-propan-2-ol [ No CAS ]
  • [ 1889-71-0 ]
  • 35
  • [ 593-56-6 ]
  • [ 1889-71-0 ]
  • 1-(4-Chloro-phenyl)-2-phenyl-ethanone O-methyl-oxime [ No CAS ]
  • 36
  • [ 1889-71-0 ]
  • [ 31233-66-6 ]
YieldReaction ConditionsOperation in experiment
94% With sodium tetrahydroborate; In methanol; dichloromethane; at 20℃; for 24h; Commercial <strong>[1889-71-0]1-(4-chlorophenyl)-2-phenylethanone</strong> (2.0g, 8.7mmol) was solubilized in CH2Cl2/ MeOH 50:50 (400mL), then NaBH4 (0.8g, 21.2mmol) was added in small portions. After 24hat RT the solvents were removed under reduced pressure; the crude mixture was neutralized with aqueous HCl 10% and extracted with EtOAc (2×25mL). The organic layers were dried over Na2SO4 and purified by silica gel column chromatography using EtOAc/ n-hexane 20:80 to give a waxy solid (1.9g, 94%);
  • 37
  • [ 1889-71-0 ]
  • [ 22711-23-5 ]
  • [ 39774-18-0 ]
  • [ 100-52-7 ]
  • [ 65-85-0 ]
  • [ 74-11-3 ]
  • 40
  • [ 87273-91-4 ]
  • [ 18218-20-7 ]
  • [ 6332-83-8 ]
  • [ 1889-71-0 ]
  • 41
  • [ 87273-91-4 ]
  • [ 87273-95-8 ]
  • [ 6332-83-8 ]
  • [ 1889-71-0 ]
  • 44
  • [ 1889-71-0 ]
  • [ 31464-86-5 ]
  • 45
  • [ 1889-71-0 ]
  • [ 3493-18-3 ]
  • 46
  • 2-benzyl-1,2-bis(p-chlorophenyl)-2-hydroxyethanone [ No CAS ]
  • [ 104-88-1 ]
  • [ 1889-71-0 ]
  • 47
  • [ 187336-13-6 ]
  • [ 1889-71-0 ]
  • 48
  • [ 623-03-0 ]
  • [ 1080-32-6 ]
  • [ 1889-71-0 ]
  • 49
  • [ 187336-13-6 ]
  • [ 36082-71-0 ]
  • [ 16499-37-9 ]
  • [ 92437-11-1 ]
  • [ 1889-71-0 ]
  • 50
  • α-benzyl-4,4'-dichlorobenzoin [ No CAS ]
  • [ 4254-20-0 ]
  • [ 1889-71-0 ]
  • 51
  • [ 908094-04-2 ]
  • [ 104-88-1 ]
  • cis-2-(4-chlorobenzenyl)-3-phenyl-oxirane [ No CAS ]
  • [ 1889-71-0 ]
  • 52
  • [ 108-86-1 ]
  • [ 1889-71-0 ]
  • 1-(5'-chloro-[1,1';3',1'']terphenyl-2'-yl)-2,2-diphenyl-ethanone [ No CAS ]
  • 53
  • [ 583-53-9 ]
  • [ 1889-71-0 ]
  • [ 55082-61-6 ]
  • 57
  • [ 110220-78-5 ]
  • [ 64-19-7 ]
  • sodium dichromate [ No CAS ]
  • [ 1889-71-0 ]
  • 58
  • [ 104-88-1 ]
  • [ 27992-27-4 ]
  • 1-(4-chloro-phenyl)-1,3-diphenyl-propan-2-one [ No CAS ]
  • [ 1889-71-0 ]
  • 59
  • [ 501-53-1 ]
  • [ 108-90-7 ]
  • [ 1889-71-0 ]
  • 60
  • [ 1889-71-0 ]
  • 1-Chloro-4-((Z)-1-chloro-2-phenyl-vinyl)-benzene [ No CAS ]
  • 61
  • [ 1889-71-0 ]
  • 1-((Z)-1-Bromo-2-phenyl-vinyl)-4-chloro-benzene [ No CAS ]
  • 62
  • [ 105-36-2 ]
  • [ 1889-71-0 ]
  • [ 59086-23-6 ]
  • 63
  • [ 105-56-6 ]
  • [ 1889-71-0 ]
  • (Z)-3-(4-Chloro-phenyl)-2-cyano-4-phenyl-but-2-enoic acid ethyl ester [ No CAS ]
  • 64
  • [ 31233-66-6 ]
  • [ 62086-76-4 ]
  • [ 62086-75-3 ]
  • (1S,2S)-1-(4'-chlorophenyl)-2-phenylethane-1,2-diol [ No CAS ]
  • [ 1889-71-0 ]
  • 66
  • [ 1889-71-0 ]
  • 4-(2-(4-chlorophenyl)-2-oxoethyl)benzenesulfonamide [ No CAS ]
  • 67
  • [ 1889-71-0 ]
  • [ 39774-18-0 ]
  • 68
  • [ 4637-24-5 ]
  • [ 1889-71-0 ]
  • (E)-1-(4-Chloro-phenyl)-3-dimethylamino-2-phenyl-propenone [ No CAS ]
  • 69
  • [ 563-41-7 ]
  • [ 1889-71-0 ]
  • [ 16236-51-4 ]
  • 70
  • [ 100-07-2 ]
  • [ 1889-71-0 ]
  • 1-(4-chloro-phenyl)-3-(4-methoxy-phenyl)-2-phenyl-propane-1,3-dione [ No CAS ]
  • 71
  • [ 100-07-2 ]
  • [ 1889-71-0 ]
  • 5-(4-chlorophenyl)-3-(4-methoxyphenyl)-4-phenyl-1H-pyrazole [ No CAS ]
  • 72
  • [ 108-98-5 ]
  • [ 1889-71-0 ]
  • [ 910302-30-6 ]
  • (Z)-1-(p-chlorophenyl)-2-phenyl-1-(phenylthio)ethylene [ No CAS ]
  • 73
  • [ 1679-18-1 ]
  • [ 140-29-4 ]
  • [ 1889-71-0 ]
  • 74
  • [ 123-75-1 ]
  • [ 1889-71-0 ]
  • (E)-1-[1-(4-chlorophenyl)-2-phenylvinyl]pyrrolidine [ No CAS ]
  • 75
  • 3-(4-chlorophenyl)-3-oxo-2-phenylpropanal [ No CAS ]
  • [ 1889-71-0 ]
  • 76
  • 1-(4-chlorophenyl)-3-phenyl-2,3-ditosyloxypropanone [ No CAS ]
  • [ 1889-71-0 ]
  • 77
  • [ 950583-50-3 ]
  • [ 1889-71-0 ]
  • C32H22ClNS [ No CAS ]
  • C31H21ClO3 [ No CAS ]
  • 78
  • [ 950583-52-5 ]
  • [ 1889-71-0 ]
  • C33H25ClO5 [ No CAS ]
  • C34H26ClNO2S [ No CAS ]
  • 79
  • [ 956-02-5 ]
  • [ 1889-71-0 ]
  • 80
  • [ 32157-73-6 ]
  • [ 1889-71-0 ]
  • 81
  • [ 1889-71-0 ]
  • 1-[1-(4-chlorophenyl)-2-phenylethyl]pyrrolidine [ No CAS ]
  • 82
  • [ 1889-71-0 ]
  • 1-[1-(4-chlorophenyl)-2-phenylethyl]pyrrolidine [ No CAS ]
  • 83
  • [ 1889-71-0 ]
  • (Z)-1-(p-chlorophenyl)-2-phenyl-1-(phenylsulphonyl)ethylene [ No CAS ]
  • 84
  • [ 1889-71-0 ]
  • (E)-1-(p-chlorophenyl)-2-phenyl-1-(phenylsulphonyl)ethylene [ No CAS ]
  • 86
  • [ 1889-71-0 ]
  • 4-[4-(4-chloro-phenyl)-[1,2,3]thiadiazol-5-yl]-benzenesulfonyl chloride [ No CAS ]
  • 87
  • [ 1889-71-0 ]
  • 4-[4-(4-chloro-phenyl)-[1,2,3]thiadiazol-5-yl]-benzenesulfonamide [ No CAS ]
  • 88
  • [ 1889-71-0 ]
  • [ 611217-76-6 ]
  • 89
  • [ 1889-71-0 ]
  • 6-(4-chloro-phenyl)-2-methoxy-5-phenyl-nicotinonitrile [ No CAS ]
  • 90
  • [ 1889-71-0 ]
  • 1-benzyl-6-(4-chloro-phenyl)-2-oxo-5-phenyl-1,2-dihydro-pyridine-3-carbonitrile [ No CAS ]
  • 91
  • [ 1889-71-0 ]
  • 2-benzyloxy-6-(4-chloro-phenyl)-5-phenyl-nicotinonitrile [ No CAS ]
  • 92
  • [ 1889-71-0 ]
  • [ 93717-02-3 ]
  • 93
  • [ 1889-71-0 ]
  • 4-[3-(4-chloro-phenyl)-pyrazin-2-yl]-benzenesulfonamide [ No CAS ]
  • 94
  • [ 1889-71-0 ]
  • 4-[3-(4-chloro-phenyl)-5,6-dihydro-pyrazin-2-yl]-benzenesulfonamide [ No CAS ]
  • 95
  • [ 1889-71-0 ]
  • [ 1657-50-7 ]
  • 97
  • [ 1889-71-0 ]
  • [ 62086-75-3 ]
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