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[ CAS No. 32608-29-0 ] {[proInfo.proName]}

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Chemical Structure| 32608-29-0
Chemical Structure| 32608-29-0
Structure of 32608-29-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 32608-29-0 ]

CAS No. :32608-29-0 MDL No. :MFCD07644554
Formula : C10H7Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :YQPQBGCONUUZNN-UHFFFAOYSA-N
M.W : 228.08 Pubchem ID :28286217
Synonyms :

Calculated chemistry of [ 32608-29-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.26
TPSA : 22.12 ?2

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) : -5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : 3.75
Log Po/w (WLOGP) : 3.55
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 3.68
Consensus Log Po/w : 3.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.08
Solubility : 0.019 mg/ml ; 0.0000833 mol/l
Class : Moderately soluble
Log S (Ali) : -3.91
Solubility : 0.0282 mg/ml ; 0.000124 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.07
Solubility : 0.00195 mg/ml ; 0.00000855 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.91

Safety of [ 32608-29-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 32608-29-0 ]

* 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 [ 32608-29-0 ]

[ 32608-29-0 ] Synthesis Path-Downstream   1~13

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YieldReaction ConditionsOperation in experiment
In 1-methyl-pyrrolidin-2-one; at 140℃; for 20h; A mixture of <strong>[32608-29-0]2,4-dichloro-8-methoxy-quinoline</strong> (0.20 g, 0.88 mmol) and 2-methyl-lH- imidazole (0.11 g, 1.3 mmol) in NMP (0.20 mL) was heated to 140C for 20 h. The solvent was removed in vacuo and the residue was purified by reversed phase HPLC using a gradient of acetonitrile in water with 0.1% TFA to give the title compound as the TFA salt. MS (m/z):419.0 [M+H+].
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  • [ 20439-47-8 ]
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YieldReaction ConditionsOperation in experiment
62% With sodium t-butanolate;2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; bis(dibenzylideneacetone)-palladium(0); In toluene; at 70℃; for 3.5h; 4Cl8MeOQuinBAM. A 100 mL round bottom flask was charged with Pd(dba)2 (25.2 mg, 43.8 mumol), rac-BINAP (27.3 mg, 43.8 mumol), sodium tert-butoxide (632.0 mg, 6.576 mmol), (R,R)-diaminocyclohexane (250.3 mg, 2.192 mmol), and the quinoline (1.0000 g, 4.385 mmol).1 Toluene (22 mL) was added, and the reaction mixture was heated at 70 C. and stirred for 3.5 h. The reaction was cooled to room temperature, diluted with CH2Cl2, and filtered through celite. The filtrate was concentrated and purified by column chromatography (25-50% ethyl acetate in hexanes) to provide a yellow solid (642.6 mg, 62%). [alpha]D20 +530 (c 0.16, CHCl3); Rf=0.31 (50% EtOAc/hexanes); IR (film) 3240, 2933, 1607, 1545 cm-1; 1H NMR (400 MHz, CDCl3) delta 7.54 (dd, J=8.4, 0.8 Hz, 2H), 7.17 (dd, J=7.6, 0.8 Hz, 2H), 7.01 (dd, J=7.6, 0.8 Hz, 2H), 6.59 (s, 2H), 6.38 (br s, 2H), 4.15-3.95 (m, 2H), 4.04 (s, 6H), 2.45-2.30 (m, 2H), 1.85-1.70 (m, 2H), 1.50-1.30 (m, 4H); 13C NMR (150 MHz, CDCl3) ppm 155.9, 153.2, 142.1, 140.0, 122.2, 121.9, 116.2, 112.7, 109.8, 56.6, 56.2, 32.5, 24.7; HRMS (ESI): Exact mass calcd for C26H27Cl2N4O2 [M+H]+ 497.1511. found 497.1521. 1 Adapted from Wagaw, S.; Rennels, R.; Buchwald, S. J Am. Chem. Soc. 1997, 119, 8451-8458.
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YieldReaction ConditionsOperation in experiment
78.6% With trichlorophosphate; at 80 - 100℃; for 5h; General synthesis route of the compound was described schematicallyin Scheme 1. 2, 4-Dichloro-8-methoxy quinoline, wassynthesized according to literature report [27,28], equimolarmixture of o-anisidine and malonic acid were refluxed with 30 mlof phosphorous oxy chloride on a heating mantle maintained at atemperature of 80e100 C for 5 h. On completion of the reaction(monitored by TLC), the reaction mixture was cooled and pouredslowly onto the crushed ice with continuous stirring. The solidseparated was filtered, dried and washed thoroughly with water.Column purification (95:5 hexaneeEtOAc) of the crude solid gave4-dichloro-8-methoxy quinoline, in a good yield (78.6%).
27% With trichlorophosphate; at 0℃;Reflux; To 2-methoxyaniline (5.0 g, 40.6 mmol) and Malonic acid (6.34 g, 60.97 mmol) was added dropwise at 0C phosphoryl chloride (50 ml). The resulting mixture was stirred and heated under reflux overnight. Then, the mixture was cooled, concentrated under reduced pressure and co-evaporated twice with toluene. The residue was then taken up with DCM and washed with cold water. The aqueous layer was extracted with DCM and the combined organic layers were dried over Na2SO4, filtered and concentrated under reduced pressure to give a brown-solid. The crude product was purified by flash chromatography (gradient Petroleum ether/EtOAC from 8/2 to 5/10) to give 2.5 g (yield 27%) of a yellowish solid corresponding to 2, 4-dichloro-8-methoxyquinoline (6-1). HPLC-MS, Method C: tr = 2.02 min, (ES+) C10H7Cl2NO required 227; found 228 [M+H]. 1H NMR (500 MHz, CDCl3)
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