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[ CAS No. 95399-95-4 ] {[proInfo.proName]}

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Chemical Structure| 95399-95-4
Chemical Structure| 95399-95-4
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Product Details of [ 95399-95-4 ]

CAS No. :95399-95-4 MDL No. :MFCD04115870
Formula : C7H3Cl2FO Boiling Point : -
Linear Structure Formula :- InChI Key :BDPIHKOPKWGJCU-UHFFFAOYSA-N
M.W : 193.00 Pubchem ID :3260062
Synonyms :

Calculated chemistry of [ 95399-95-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.81
TPSA : 17.07 Ų

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) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 2.74
Log Po/w (WLOGP) : 3.37
Log Po/w (MLOGP) : 3.05
Log Po/w (SILICOS-IT) : 3.69
Consensus Log Po/w : 2.89

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.153 mg/ml ; 0.000794 mol/l
Class : Soluble
Log S (Ali) : -2.75
Solubility : 0.341 mg/ml ; 0.00177 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.86
Solubility : 0.0266 mg/ml ; 0.000138 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 95399-95-4 ]

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 [ 95399-95-4 ]

* 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 [ 95399-95-4 ]

[ 95399-95-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 95399-95-4 ]
  • [ 886497-48-9 ]
YieldReaction ConditionsOperation in experiment
Stage #1: 2,3-Dichloro-6-fluorobenzaldehyde With sodium tetrahydroborate In ethanol at 10℃; for 0.333333h; Stage #2: With acetic acid In ethanol 1.a a) (2,3-Dichloro-6-fluorophenyl)methanol; A solution of 2,3-dichloro-6-fluoro-benzaldehyde (80 g) in ethanol (250 ml) was added dropwise to a stirred suspension of sodium borohydride (7.8 g) in ethanol (150 ml) at a rate that maintained the internal reaction temperature below 10 °C. After complete addition, approximately 20 minutes, the mixture was allowed to reach ambient temperature. The mixture was evaporated to -1/4 volume and brine (200 ml) plus acetic acid (5 ml) was added cautiously to the stirred mixture. The resulting solid was extracted into diethyl ether (3 x 300 ml). The organic solution was dried over magnesium sulfate, filtered and evaporated to leave a solid. This solid was stirred in isohexane : ethyl acetate mixture (100:1, 300 ml) for 16 hours. The resulting solid was filtered and dried to give the subtitle compound as an off white solid (60 g). Mpt 90-92 0C NMR δcDcis: 7.42 (dd, IH), 7.01 (t, IH), 4.88 (d, 2H), 2.04 (t, IH).
  • 2
  • [ 1435-49-0 ]
  • [ 93-61-8 ]
  • [ 95399-95-4 ]
YieldReaction ConditionsOperation in experiment
With n-butyllithium; In tetrahydrofuran; hexane; EXAMPLE V 2,3-Dichloro-6-fluorobenzaldehyde Butyl lithium (48 ml of 1.6M in hexane, 52.3 mmoles) was added with stirring over 1.5 hours under nitrogen to a solution of <strong>[1435-49-0]1,2-dichloro-4-fluorobenzene</strong> (7.85 g, 47.6 mmoles) in dry tetrahydrofuran (120 ml) at -68. The solution wa stirred at -68 for 2 hours and then N-methyl-N-phenylformamide (6.48 ml) in dry tetrahydrofuran (15 ml) was added over 1.5 hours. After a further 1.5 hours at -68, the reaction mixture was poured into 10% aqueous sulphuric acid and ether. The ethereal layer was separated, washed with brine, dried (Na2 SO4) and evaporated to give the desired aldehyde (8 g). M+ 196/194/192, nmr (CDCl3)delta10.5 (s,H).
  • 3
  • [ 38521-46-9 ]
  • [ 95399-95-4 ]
  • 2-(3,4-dichloro-2-formylphenyl)sulfanylpyridine-3-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium ethanolate; In ethanol; at 90℃; for 5h;Cooling with ice; To an ice-cooled solution of 2,3-Dichloro-6-fluoro-benzaldehyde (2 g, 12.88 mmol) in ethanol (20 mL) were added sodium ethoxide (2.1 g, 32.22 mmol) and 2-Mercapto-nicotinic acid (2.7 g, 14.17 mmol) sequentially and the reaction mixture was heated to 90 C for 5 h. Progress of the reaction was monitored by TLC. Volatiles were removed under reduced pressure to get 2- (3,4-dichloro-2-formyl-phenyl)sulfanylpyridine-3-carboxylic acid (6.8 g, crude) as pale yellowsolid which was used as such in next step without further purification.
  • 4
  • [ 1435-49-0 ]
  • [ 68-12-2 ]
  • [ 95399-95-4 ]
YieldReaction ConditionsOperation in experiment
94% Under N2 at -65C in anhydrous THF (30 mL)Add dropwise to a solution of <strong>[1435-49-0]1,2-dichloro-4-fluorobenzene</strong> (BBB-1) (2 g, 12.12 mmol)LDA (6.67 mL, 2M, 13.3 mmol). After adding,The reaction mixture was stirred at -65 C under N2 for 30 minutes.Adding DMF to the resulting red solution under N2 at -65C(1.77 g, 24.2 mmol) and the resulting mixture stirred at -65 C for 20 minutes. The reaction was quenched with water (50 mL) and extracted with EtOAc (30 mL x 2).The extract was washed with 1 N HCl (30 mL), brine (30 mL),Dry and concentrate on Na2SO4 to produce crude material, which is petroleum ether(30 mL x 3) extraction. The extracts were concentrated in vacuo to provide BBB-2 as a yellow solid (2.2 g, 94%).
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