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[ CAS No. 65948-19-8 ] {[proInfo.proName]}

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Chemical Structure| 65948-19-8
Chemical Structure| 65948-19-8
Structure of 65948-19-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 65948-19-8 ]

CAS No. :65948-19-8 MDL No. :MFCD02765687
Formula : C13H10N2OS Boiling Point : -
Linear Structure Formula :- InChI Key :AGCIBKULIKCGAH-UHFFFAOYSA-N
M.W : 242.30 Pubchem ID :2344996
Synonyms :

Calculated chemistry of [ 65948-19-8 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.54
TPSA : 76.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 3.96
Log Po/w (WLOGP) : 3.68
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 3.46
Consensus Log Po/w : 3.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.36
Solubility : 0.0106 mg/ml ; 0.0000439 mol/l
Class : Moderately soluble
Log S (Ali) : -5.26
Solubility : 0.00132 mg/ml ; 0.00000544 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.88
Solubility : 0.00323 mg/ml ; 0.0000133 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.47

Safety of [ 65948-19-8 ]

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 [ 65948-19-8 ]

* 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.

  • Upstream synthesis route of [ 65948-19-8 ]
  • Downstream synthetic route of [ 65948-19-8 ]

[ 65948-19-8 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 1147550-11-5 ]
  • [ 139-59-3 ]
  • [ 65948-19-8 ]
YieldReaction ConditionsOperation in experiment
65% With bromine In formic acid; acetic acid at -3 - 0℃; Inert atmosphere; Darkness General procedure: The synthesis of 6-ethoxy-1,3-benzothiazol-2-amine (1c), obtained following a general procedure for the preparation of aminobenzothiazoles described in the literature [13,14] is described. Aniline 6c (1.0 g, 7.36 mmol) and NH4SCN (1.6 g, 21.9 mmol) were dissolved in a 20percent formic acid–glacial acetic acid mixture (100 mL) and cooled to−3 °C with stirring, under N2. With the exclusion of light from the reaction mixture, bromine (0.30 mL dissolved in 20 mL of glacial acetic acid) was added dropwise, while the reaction temperature was kept between −3°C and 0 °C. The light shield was removed and the mixture was allowed to warm to room temperature overnight. Sodium hydroxide pellets and ice were added with stirring until pH 11 was attained, and the mixture was extracted with EtOAc. The organic layer was separated and filtered through celite to remove polythiocyanogen (SCN)n. The organic layer was then washed with water, saturated NaHCO3 and brine; then, the solvent was evaporated in vacuo. The residue was purified by flash chromatography (EtOAc/petroleum ether 1:1) to give 0.93 g (65percent) of an orange solid:
Reference: [1] European Journal of Medicinal Chemistry, 2013, vol. 64, p. 357 - 364
  • 2
  • [ 139-59-3 ]
  • [ 65948-19-8 ]
Reference: [1] Patent: US5002942, 1991, A,
  • 3
  • [ 139-59-3 ]
  • [ 65948-19-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 15, p. 4025 - 4037
  • 4
  • [ 1135-14-4 ]
  • [ 65948-19-8 ]
  • [ 107508-34-9 ]
Reference: [1] Patent: US5002942, 1991, A,
  • 5
  • [ 101-79-1 ]
  • [ 65948-19-8 ]
Reference: [1] Patent: US5002942, 1991, A,
  • 6
  • [ 56705-84-1 ]
  • [ 65948-19-8 ]
  • [ 129121-42-2 ]
Reference: [1] Patent: US5002942, 1991, A,
  • 7
  • [ 31465-36-8 ]
  • [ 65948-19-8 ]
  • [ 129121-43-3 ]
Reference: [1] Patent: US5002942, 1991, A,
  • 8
  • [ 333-20-0 ]
  • [ 139-59-3 ]
  • [ 65948-19-8 ]
Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 18, p. 9312 - 9320
  • 9
  • [ 1747-60-0 ]
  • [ 65948-19-8 ]
Reference: [1] Archiv der Pharmazie, 2014, vol. 347, # 4, p. 268 - 275
  • 10
  • [ 26278-79-5 ]
  • [ 108-90-7 ]
  • [ 65948-19-8 ]
Reference: [1] Archiv der Pharmazie, 2014, vol. 347, # 4, p. 268 - 275
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