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[ CAS No. 3747-74-8 ] {[proInfo.proName]}

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Chemical Structure| 3747-74-8
Chemical Structure| 3747-74-8
Structure of 3747-74-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3747-74-8 ]

CAS No. :3747-74-8 MDL No. :MFCD00012734
Formula : C10H9Cl2N Boiling Point : -
Linear Structure Formula :- InChI Key :WDETYCRYUBGKCE-UHFFFAOYSA-N
M.W : 214.09 Pubchem ID :3083823
Synonyms :

Calculated chemistry of [ 3747-74-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.47
TPSA : 12.89 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.42
Log Po/w (WLOGP) : 3.62
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 3.43
Consensus Log Po/w : 2.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.83
Solubility : 0.032 mg/ml ; 0.00015 mol/l
Class : Soluble
Log S (Ali) : -3.37
Solubility : 0.0912 mg/ml ; 0.000426 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.72
Solubility : 0.00409 mg/ml ; 0.0000191 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 3747-74-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501 UN#:3261
Hazard Statements:H302+H312-H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 3747-74-8 ]

* 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 [ 3747-74-8 ]

[ 3747-74-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 117011-70-8 ]
  • [ 3747-74-8 ]
  • [ 1365890-30-7 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 2 (Compound 2)Quinoline-2-(methyleneaminophenoxyisobutyric) Acid; A mixture of 1.95 g (0.01 mole) of 4-aminoiphenoxyisobutyric acid, 2.28 g (0.01 mole) of 2-chloromethylquinoline hydrochloride; 3 g of potassium carbonate,40 ml of water and 29 ml of isopropanol is refluxed and stirred for 24 hours and a dark brown solution with about 1 g of product is obtained. The product is worked up by adding sodium carbonate. Dithionite is added and the mixture is acidified with acetic acid and a brown powder is obtained. The structure is set forth as structure 2..C20H20N2O3; mw 336
  • 2
  • [ 5470-65-5 ]
  • [ 3747-74-8 ]
  • 2-[(3-bromo-4-nitrophenoxy)methyl]quinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With potassium carbonate; potassium iodide; In N,N-dimethyl-formamide; at 60℃; for 1.5h; To a mixture of <strong>[5470-65-5]3-bromo-4-nitrophenol</strong> (26, 4.91 g, 22.5 mmol), 2-(chloromethyl)quinoline hydrochloride (5.79 g, 27.0 mmol) and potassium iodide (374 mg, 2.25 mmol) in DMF (50 mL) was added K2CO3 (7.47 g, 54.1 mmol), and the mixture was stirred at 60 °C for 90 min. After cooling at room temperature, the mixture was diluted with EtOAc, and washed with water and brine. The organic layer was dried over Na2SO4 and concentrated in vacuo. The residue was washed with EtOAc?hexane to give 27 (6.89 g, 85percent) as a pale yellow solid. 1H NMR (CDCl3) delta 5.44 (s, 2H), 7.03?7.07 (m, 1H), 7.42 (d, 1H, J = 2.4 Hz), 7.55?7.62 (m, 2H), 7.74?7.80 (m,1H), 7.85 (d, 1H, J = 8.3 Hz), 7.96 (d, 1H, J = 9.3 Hz), 8.09 (d, 1H, J = 8.8 Hz), 8.23 (d, 1H, J = 8.3 Hz); MS (ESI) m/z 359, 361 [M+H]+.
  • 3
  • [ 50790-93-7 ]
  • [ 3747-74-8 ]
  • 2-butyl-1,3-bis(quinoline-2-ylmethyl)imidazolium chloride [ No CAS ]
  • 4
  • [ 50790-93-7 ]
  • [ 3747-74-8 ]
  • C17H19N3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
2-Butylimidazole (0.927 g, 7.46 mmol) dissolvedin acetonitrile (15 mL) was combined with potassium hydroxide (0.439 g, 9.23mmol) and stirred at 80C for 30 minutes. 2-(Chloromethyl)quinolinehydrochloride (1.27 g, 5.93 mmol), and potassium hydroxide (0.335 g, 5.97 mmol)were added to the reaction mixture which was heated at 80C overnight. The mixture was filtered toremove a white solid (presumed to be potassium chloride) and the volatiles wereremoved from the filtrate to yield a yellow oil. The oil was diluted withdichloromethane (30 mL) and washed with a basic aqueous solution (2 x 25 mL)and water (25 mL). The organic layer was dried with magnesium sulfate and thevolatiles were removed. The resulting yellow oil was resuspended inacetonitrile and 2-(chloromethyl)quinoline (1.14 g, 6.42 mmol) was added. Thereaction mixture was heated overnight at 80C. 11 precipitated from hot acetonitrile and was washed with coldacetonitrile (0.238 g, 9% yield).Mp: 196-198C. Found C, 69.5; H, 6.3; N, 12.1%.Calculated for C27H27N4Cl1: C,73.2; H, 6.1; N, 12.7%. Calculated for C26H25N4Cl1?H2O: C, 70.4; H, 6.3; N, 12.2%. HRMS (ESI+) calcd for C27H27N4+[M-Cl] of m/z = 407.2230, found m/z = 407.2199.1H NMR (500 MHz, DMSO- d6)delta = 8.51 (2H, d, Ar, J = 8.6 Hz), 8.04 (2H, d, Ar, J = 8.1 Hz), 7.97 (2H, s,Ar), 7.83 (2H, d, Ar, J = 8.3 Hz), 7.77 (2H, m, Ar), 7.64 (4H, m, Ar) 5.93 (4H, s, CH2), 3.12 (2H, q, CH2,J = 7.9 Hz), 1.24 (2H, m, CH2), 1.14 (2H, m, CH2), 0.51 (3H, t, CH3, J = 7.2 Hz). 13CNMR (125 MHz, DMSO- d6) delta= 154.4 (Ar), 148.7 (Ar), 146.8 (Ar), 137.5 (Ar), 130.1 (Ar), 128.4 (Ar), 128.0 (Ar), 127.2 (Ar), 127.0 (Ar), 122.9 (Ar),119.8 (Ar), 52.5 (CH2), 28.4 (CH2), 22.8 (CH2),21.5 (CH2), 13.1 (CH3). MS: m/z = 406.9 (theorfor M+ C27H27N4+ =407.2).Crystal data for 11-PF6?1.5(H2O):C54H60F12N8O3P2,M = 1159.04, Monoclinic, a = 15.1142(7) A, b = 48.741(2) A, c =7.3043(3) A, V = 5345.1412) A3, T = 100(2) K, space group P21/c,Z = 4, 53996 reflections measured,10736 [R(int) = 0.0592]. The final R1values were 0.0600 (I > 2sigma(I)).The final wR(F2) values were 0.1274 (I > 2sigma(I)). The final R1 values were 0.0913 (all data). The final wR(F2)values were 0.1433 (all data).
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