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[ CAS No. 78485-37-7 ] {[proInfo.proName]}

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Chemical Structure| 78485-37-7
Chemical Structure| 78485-37-7
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Product Details of [ 78485-37-7 ]

CAS No. :78485-37-7 MDL No. :MFCD08443995
Formula : C10H8ClNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :XISSCVMIXDMKLH-UHFFFAOYSA-N
M.W : 241.69 Pubchem ID :12692400
Synonyms :

Calculated chemistry of [ 78485-37-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.72
TPSA : 67.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.8
Log Po/w (XLOGP3) : 3.56
Log Po/w (WLOGP) : 3.13
Log Po/w (MLOGP) : 2.21
Log Po/w (SILICOS-IT) : 3.93
Consensus Log Po/w : 3.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.83
Solubility : 0.036 mg/ml ; 0.000149 mol/l
Class : Soluble
Log S (Ali) : -4.66
Solubility : 0.00527 mg/ml ; 0.0000218 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.07
Solubility : 0.0204 mg/ml ; 0.0000843 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.36

Safety of [ 78485-37-7 ]

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 [ 78485-37-7 ]

* 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.

  • Upstream synthesis route of [ 78485-37-7 ]
  • Downstream synthetic route of [ 78485-37-7 ]

[ 78485-37-7 ] Synthesis Path-Upstream   1~3

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  • [ 78485-37-7 ]
YieldReaction ConditionsOperation in experiment
86% With tert.-butylnitrite; copper dichloride In acetonitrile at 0 - 20℃; Cupric chloride (6.0 g, 44.6 mmol), tert-butyl nitrite (7.1 mL, 59.4 mmol) and acetonitrile (200 mL) are added to a 500 ml single neck bottle and the mixture is cooled to 0 °C, followed by adding ethyl 2-aminobenzo[d]thiazole-6-carboxylate (6.6 g, 29.7 mmol) in batches in 30 min, then the temperature is increased to room temperate, the mixture reacts overnight, then it is filtered with siliceousearth, and 1HCL (60 mL) is dripped into the filtrate, and the mixture is stirred for 10min, and forms layering, wherein the aqueous layer is extracted with ethyl acetate (100 mL), and the organic layer is combined, washed with saturated salt solution, dried with anhydrous Na2SO4, then filtered again, rotated to dryness and purified by column chromatography (PE:EA= 25:1), so as to obtain a light yellow of 6.2 g, that is ethyl 2-chlorobenzo[d]thiazole-6-carboxylate, with a yield of 86percent.
Spectrum is: 1H NMR (400 MHz, CDCl3) δ: 8.54(d, J = 0.8 Hz, 1H), 8.20(dd, J = 1.6 Hz, 8.4 Hz, 1H), 8.01(d, J = 8.0Hz, 1H), 4.45(q, J = 7.2 Hz, 2H), 1.45(t, J = 7.2 Hz, 3H).
Reference: [1] Patent: EP3401315, 2018, A1, . Location in patent: Paragraph 0062; 0064
[2] Farmaco, 1994, vol. 49, # 3, p. 153 - 166
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Reference: [1] Farmaco, 1994, vol. 49, # 3, p. 153 - 166
[2] Patent: EP3401315, 2018, A1,
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Reference: [1] Synthesis (Germany), 2018, vol. 50, # 10, p. 2027 - 2032
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