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[ CAS No. 824-98-6 ] {[proInfo.proName]}

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Chemical Structure| 824-98-6
Chemical Structure| 824-98-6
Structure of 824-98-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 824-98-6 ]

CAS No. :824-98-6 MDL No. :MFCD00000907
Formula : C8H9ClO Boiling Point : No data available
Linear Structure Formula :- InChI Key :VGISFWWEOGVMED-UHFFFAOYSA-N
M.W : 156.61 Pubchem ID :69994
Synonyms :

Calculated chemistry of [ 824-98-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.7
TPSA : 9.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.17
Log Po/w (XLOGP3) : -2.33
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 2.46
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 1.47

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.34
Solubility : 347.0 mg/ml ; 2.21 mol/l
Class : Highly soluble
Log S (Ali) : 2.67
Solubility : 73700.0 mg/ml ; 471.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.0461 mg/ml ; 0.000294 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 824-98-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P280-P301+P330+P331-P303+P361+P353-P305+P351+P338-P310-P304+P340-P363-P403-P501 UN#:3265
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 824-98-6 ]

* 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 [ 824-98-6 ]

[ 824-98-6 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 14752-66-0 ]
  • [ 824-98-6 ]
  • 4-chloro-1-[(3-methoxyphenylsulfonyl)methyl]benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% Example 82: 1-(4-Chlorophenylsulfonylmethyl)-3-methoxybenzene A dimethoxyethane (10 ml) suspension of <strong>[14752-66-0]sodium 4-chlorobenzenesulfinate</strong> (210 mg, 1.06 mmol) and 3-methoxybenzyl chloride (154 μl, 1.06 mmol) was stirred at 70C for 16 hours.. After cooling to room temperature, butanol (2 ml) and tetrabutylammonium bromide (45 mg) were added and the resulting mixture was stirred further at 70C for 16 hours.. After cooling the reaction mixture to room temperature, the solvent was concentrated under reduced pressure.. ethyl acetate was added to the residue.. The mixture was washed successively with water and brine, and dried over anhydrous sodium sulfate.. After filtration, the filtrate was concentrated under reduced pressure.. The residue was subjected to flash chromatography on a silica gel column, and the fraction obtained from the hexane:ethyl acetate (=5:1) elude was concentrated under reduced pressure, whereby the title compound (216 mg, 69%) was obtained as a white solid. IR (ATR) ν: 3064, 2979, 2842, 1598, 1488, 1469, 1434, 1392, 1313, 1268, 1176, 1130, 1085, 1033, 1012, 941, 879, 823, 792, 765, 742, 692, 620, 574, 528, 455 cm-1.1H-NMR (400MHz, CDCl3) δ: 3.74(3H,s), 4.27(2H,s), 6.59-6.68(2H,m), 6.82-6.90(1H,m), 7.17(1H,t,J=7.8Hz), 7.42(2H,d,J=8.6Hz), 7.56(2H,d,J=8.6Hz). MS (m/z): 297 (M++H).
  • 2
  • [ 333-20-0 ]
  • [ 824-98-6 ]
  • [ 1233513-38-6 ]
YieldReaction ConditionsOperation in experiment
85% With Fe3O4*SiO2/DABCO; In water; at 90.0℃; for 1.0h; General procedure: To a suspension of alkyl halide (1 mmol) and nucleophilic reagents(NaOAc or KSCN) (2 mmol) in water (5 mL), Fe3O4SiO2/DABCO(0.225 g) was added and the mixture was stirred at 90 C for the lengths of time shown in Table 1. After completion of the reaction as indicated by TLC [using n-hexane/ethyl acetate (5:1)], the reaction was allowed to cool to room temperature and the magnetic catalyst was concentrated on the side wall of the reaction vessel using an external magnet. The reaction mixture residue was poured into water (10 mL)and extracted with EtOAc (3 × 10 mL). The combined organic layers were dried over anhydrous Na2SO4, filtered and evaporated in vacuo to give the product in 74% to 91% isolated yields.
  • 3
  • [ 540-72-7 ]
  • [ 824-98-6 ]
  • [ 1233513-38-6 ]
YieldReaction ConditionsOperation in experiment
84% With β-cyclodextrin-polyurethane polymercoated Fe3O4 magnetic nanoparticle; In water; at 90.0℃; for 0.583333h; General procedure: To a mixture of the benzyl halide (1.0 mmol) and MY (Y:N3, SCN, OAc, CN) (2 mmol) in water (5 ml), -CDPU-MNPs (0.1 g) was added. The suspension was magnetically stirred under reflux conditions for the time shown in Table 1. After complete consumption of starting material as judged by TLC (using n-hexane-ethylacetate as eluent), the catalyst was concentrated on the sidewall of the reaction vessel using an external magnet, the aqueous phase was separated by decantation and extracted with diethyl ether (2× 10 mL). The extracted was dried with calcium chloride (CaCl2) and evaporated in vacuo to give corresponding product. The residual catalyst in the reaction vessel was washed and dried and then subjected to the next run directly.
  • 4
  • [ 1147550-11-5 ]
  • [ 824-98-6 ]
  • [ 1233513-38-6 ]
  • 5
  • [ 27037-34-9 ]
  • [ 824-98-6 ]
  • 7-methoxy-4-(3-methoxybenzyloxy)quinolin-2(1H)-one [ No CAS ]
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