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[ CAS No. 206559-36-6 ] {[proInfo.proName]}

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Chemical Structure| 206559-36-6
Chemical Structure| 206559-36-6
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Product Details of [ 206559-36-6 ]

CAS No. :206559-36-6 MDL No. :MFCD00060374
Formula : C14H11NOS Boiling Point : -
Linear Structure Formula :- InChI Key :QJLFNDXMZQJMDL-UHFFFAOYSA-N
M.W : 241.31 Pubchem ID :561446
Synonyms :

Calculated chemistry of [ 206559-36-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.11
TPSA : 53.68 ?2

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) : -4.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.05
Log Po/w (XLOGP3) : 5.19
Log Po/w (WLOGP) : 3.85
Log Po/w (MLOGP) : 4.37
Log Po/w (SILICOS-IT) : 5.03
Consensus Log Po/w : 4.3

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.86
Solubility : 0.0033 mg/ml ; 0.0000137 mol/l
Class : Moderately soluble
Log S (Ali) : -6.06
Solubility : 0.000208 mg/ml ; 0.000000863 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.26
Solubility : 0.00132 mg/ml ; 0.00000546 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.3

Safety of [ 206559-36-6 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P261-P273-P280-P305+P351+P338-P310 UN#:2923
Hazard Statements:H331-H302-H312-H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 206559-36-6 ]

* 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 [ 206559-36-6 ]

[ 206559-36-6 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 206559-36-6 ]
  • [ 959938-92-2 ]
  • methyl [trans-4-(4-[(5-[3-(benzyloxy)phenyl]amino}-1,3,4-oxadiazol-2-yl)carbonyl]amino}-3-nitrophenyl)cyclohexyl]acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% Intermediate 21 : Methyl fcralpha?s-4-(4-([(5-{f3-(benzyloxy)phenyI1amino|-l,3,4- oxadiazol-2-yl)carbonilamino}-3-nitrophenvi)cyclohexyllacetate; l-(Benzyloxy)-3-isothiocyanatobenzene (290 mg, 1.2 mmol) was added in one portion to a stirred solution of methyl [/ralpha?5-4-(4-[hydrazino(oxo)acetyl]amino}-3- nitrophenyl)cyclohexyl]acetate (Intermediate lvi, 378 mg, 1.0 mmol) in DMA (5 mL) and the reaction mixture was stirred at ambient temperature for 4 h. EDCI (288 mg, 1.5 mmol) was added in one portion and the reaction mixture was heated in a microwave at 80C for 10 mins. Water (15 mL) was added and the mixture was filtered to leave a solid, which was washed with water to give the title compound as a solid (470mg, 80%). 'H NMR deltal.Odelta-l^l (2H, m), 1.46-1.6 (2H, m), 1.73-1.9 (5H, m), 2.27 (2H, d), 2.6-2.7(IH, m), 3.61 (3H, s), 5.12 (2H, s), 6.76 (IH, dd), 7.17 (IH, dd), 7.25-7.5 (7H, m), 7.7 (IH, dd), 7.92-8.05 (2H, m), 11.05 (IH, s), 11.4 (IH, s); MS m/e MH+ SSO.
  • 3
  • [ 1484-26-0 ]
  • [ 6160-65-2 ]
  • [ 206559-36-6 ]
YieldReaction ConditionsOperation in experiment
In dichloromethane; at 20℃; EXAMPLE 1. PREPARATION OF 1- (3-BENZYLOXY) PHENYLTHIOUREA (Compound 1); 1. I 02N X 1. 2. 1. TCD ., base >, I Compound 1 [0114] 3-Nitrophenol (X) is converted to ether (Y) by sequential treatment with sodium hydride and benzylbromide. Reduction of the aniline with tin chloride provides aniline (Z). In certain circumstances the reduction may be accomplished using a hydrogen/Pd catalyst system when the substituent on the aryl group does not include an aryl group. [0115] The final product, Compound 1 is obtained by treatment of Z with thiocarbonyl di- imidazole followed by ammonia. 3-Benzyloxyaniline (5 g, 25 mmol) is added dropwise over a one minute period to 4.94 g (27.6 mmol) thiocabonyl di-imidazole in methylene chloride (150 ml). The resulting mixture is stirred at room temperature overnight. An additional 400 mg thiocarbonyl di- imidazole (TCDI) is added and the reaction is continued for 2 hours more. The reaction is diluted with hexane and filtered through silica. Concentration provides 5.1 g of the desired 3- benzyloxyphenyl isothiocyanate. [0116] A portion of this isothiocyanate (50 mg, 0.21 mmol) in 1 ml methylene chloride is mixed with 0.5 ml of 2 M ammonia in methanol. After 30 minutes the reaction is concentrated to provide Compound 1 in quantitative yield. [0117] Alternatively thiocarbonyl di-imidazole (1.1 mmol, 196 mg) is added to a solution of 3-benzyloxyaniline (1 mmol, 199 mg) in dichloromethane (5 mL). The reaction is stirred at room temperature until the aniline is consumed, about 1 hour. A solution of methanolic ammonia (2 M, 2 mL) is added and the stirring continued for 2 hours. Solvent is evaporated and the residue purified by chromatography on silica gel to give 150 mg of (3-benzyloxyphenyl) thiourea. [0118] NMR (CDCI3) D : 5.08 (s, 2H), 6.03 (brs, 2H), 6.8 (M, 2H), 6.93 (m, 1H), 7. 3- 7. 47 (M, 6H), 7.82 (brs, 1H). MS (APCI) : M++1 = 259.
  • 4
  • [ 206559-36-6 ]
  • [ 117174-83-1 ]
YieldReaction ConditionsOperation in experiment
100% With ammonia; In methanol; dichloromethane; for 0.5h;Product distribution / selectivity; EXAMPLE 1. PREPARATION OF 1- (3-BENZYLOXY) PHENYLTHIOUREA (Compound 1); 1. I 02N X 1. 2. 1. TCD ., base >, I Compound 1 [0114] 3-Nitrophenol (X) is converted to ether (Y) by sequential treatment with sodium hydride and benzylbromide. Reduction of the aniline with tin chloride provides aniline (Z). In certain circumstances the reduction may be accomplished using a hydrogen/Pd catalyst system when the substituent on the aryl group does not include an aryl group. [0115] The final product, Compound 1 is obtained by treatment of Z with thiocarbonyl di- imidazole followed by ammonia. 3-Benzyloxyaniline (5 g, 25 mmol) is added dropwise over a one minute period to 4.94 g (27.6 mmol) thiocabonyl di-imidazole in methylene chloride (150 ml). The resulting mixture is stirred at room temperature overnight. An additional 400 mg thiocarbonyl di- imidazole (TCDI) is added and the reaction is continued for 2 hours more. The reaction is diluted with hexane and filtered through silica. Concentration provides 5.1 g of the desired 3- benzyloxyphenyl isothiocyanate. [0116] A portion of this isothiocyanate (50 mg, 0.21 mmol) in 1 ml methylene chloride is mixed with 0.5 ml of 2 M ammonia in methanol. After 30 minutes the reaction is concentrated to provide Compound 1 in quantitative yield. [0117] Alternatively thiocarbonyl di-imidazole (1.1 mmol, 196 mg) is added to a solution of 3-benzyloxyaniline (1 mmol, 199 mg) in dichloromethane (5 mL). The reaction is stirred at room temperature until the aniline is consumed, about 1 hour. A solution of methanolic ammonia (2 M, 2 mL) is added and the stirring continued for 2 hours. Solvent is evaporated and the residue purified by chromatography on silica gel to give 150 mg of (3-benzyloxyphenyl) thiourea. [0118] NMR (CDCI3) D : 5.08 (s, 2H), 6.03 (brs, 2H), 6.8 (M, 2H), 6.93 (m, 1H), 7. 3- 7. 47 (M, 6H), 7.82 (brs, 1H). MS (APCI) : M++1 = 259.
  • 5
  • [ 206559-36-6 ]
  • C24H26ClN2Pol [ No CAS ]
  • C38H37ClN3OPolS [ No CAS ]
YieldReaction ConditionsOperation in experiment
In dichloromethane; at 20℃; for 4h; Step b): General procedure for the preparation of the N-(3-amino-propyl)-N'-(benzyloxyphenyl)thiourea resins; A 0.24 M solution of benzyloxyphenyl isothiocyanate in dichloromethane (4.5 ml; 6 eq.) is added to a reactor containing the 1,3-propane-diamine resin (180 umol; 1 eq.). The suspension is stirred for 4 hours at room temperature. The resin is then washed with dichloromethane (3x5 ml) and N-methylpyrrolidone (NMP; 3x5 ml). The resin is stored as a suspension in NMP (1 ml) and then used in the following reaction.
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