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[ CAS No. 2106-02-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2106-02-7
Chemical Structure| 2106-02-7
Structure of 2106-02-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2106-02-7 ]

CAS No. :2106-02-7 MDL No. :MFCD00042530
Formula : C6H5ClFN Boiling Point : -
Linear Structure Formula :- InChI Key :XRAKCYJTJGTSMM-UHFFFAOYSA-N
M.W : 145.56 Pubchem ID :75013
Synonyms :

Calculated chemistry of [ 2106-02-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.81
TPSA : 26.02 ?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) : -5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 2.38
Log Po/w (WLOGP) : 2.49
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.74
Solubility : 0.268 mg/ml ; 0.00184 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.394 mg/ml ; 0.00271 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.91
Solubility : 0.179 mg/ml ; 0.00123 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 2106-02-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2106-02-7 ]

* 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 [ 2106-02-7 ]

[ 2106-02-7 ] Synthesis Path-Downstream   1~6

  • 2
  • [ 2106-02-7 ]
  • [ 26638-43-7 ]
  • methyl 2-[N-(2-chloro-4-fluorophenyl)sulfamoyl]benzoate [ No CAS ]
  • 3
  • [ 13321-74-9 ]
  • [ 2106-02-7 ]
  • [ 1432270-49-9 ]
YieldReaction ConditionsOperation in experiment
54% With palladium diacetate; sodium t-butanolate; tri tert-butylphosphoniumtetrafluoroborate; In toluene; at 160℃; for 3h;Inert atmosphere; Microwave irradiation; General procedure: NaOt-Bu (0.240 g, 2.5 mmol), Pd(OAc)2 (0.006 g, 0.025 mmol) and [HPt-Bu3][BF4] (0.010 g, 0.035 mmol) were suspended in toluene (3 ml) in a 5 ml microwave vial. The appropriate 2-chloroaniline (0.50 mmol) and aryl bromide (0.50 mmol) were then added and the vial sealed. The reaction was then heated in the microwave reactor at 160 C for 3 h, allowed to cool, and then quenched by addition of aqueous HCl (2 M, 3 ml). The organic phase was extracted with CH2Cl2 (2×20 ml), dried (MgSO4), then filtered and the solvent removed under reduced pressure. The crude product mixture was then subjected to column chromatography (SiO2).
  • 4
  • [ 2106-02-7 ]
  • [ 344-19-4 ]
  • 6
  • [ 397308-78-0 ]
  • [ 2106-02-7 ]
  • N-(2-chloro-4-fluoro-phenyl)-4-hydroxy-2-methylsulfanyl-pyrimidine-5-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
2.6 g A stirred solution of 9 <strong>[397308-78-0]4-hydroxy-2-methylsulfanyl-pyrimidine-5-carboxylic acid</strong> (5.0 g, 26.9 mmol) and 109 2-chloro-4-fluoro-aniline (4.30 g, 29.57 mmol) in 200 mL of 24 Toluene was purged with nitrogen gas for 15 min. To the above solution 91 PCl3 (50 mL) was added. Reaction was heated at 100 C. for 48 h. Progress of reaction was monitored by LCMS. After completion of reaction, solvent was removed under reduced pressure, residue was basified with saturated solution of 56 sodium bicarbonate. In basified layer, 19 ethyl acetate (200 mL) was added, and then stirred for 10 m in. Precipitated compound was filtered off and washed with 50 mL of 7 water and dried under vacuum to obtain 110 N-(2-chloro-4-fluoro-phenyl)-4-hydroxy-2-methylsulfanyl-pyrimidine-5-carboxamide (2.60 g). LCMS: 314 [M+1]+
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