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[ CAS No. 91-60-1 ] {[proInfo.proName]}

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Chemical Structure| 91-60-1
Chemical Structure| 91-60-1
Structure of 91-60-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 91-60-1 ]

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Product Details of [ 91-60-1 ]

CAS No. :91-60-1 MDL No. :MFCD00004086
Formula : C10H8S Boiling Point : -
Linear Structure Formula :- InChI Key :RFCQDOVPMUSZMN-UHFFFAOYSA-N
M.W : 160.24 Pubchem ID :7058
Synonyms :

Calculated chemistry of [ 91-60-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.2
TPSA : 38.8 ?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) : -5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 3.11
Log Po/w (WLOGP) : 3.13
Log Po/w (MLOGP) : 3.61
Log Po/w (SILICOS-IT) : 3.3
Consensus Log Po/w : 3.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.47
Solubility : 0.0549 mg/ml ; 0.000342 mol/l
Class : Soluble
Log S (Ali) : -3.59
Solubility : 0.0409 mg/ml ; 0.000255 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.17
Solubility : 0.0108 mg/ml ; 0.0000675 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 91-60-1 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P501-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P405 UN#:2923
Hazard Statements:H301-H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 91-60-1 ]

* 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 [ 91-60-1 ]

[ 91-60-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 532-02-5 ]
  • [ 91-60-1 ]
  • 2
  • [ 532-02-5 ]
  • [ 91-60-1 ]
  • [ 135-19-3 ]
  • 3
  • [ 98541-64-1 ]
  • [ 91-60-1 ]
  • [ 159142-08-2 ]
  • 4
  • [ 532-02-5 ]
  • KSH [ No CAS ]
  • [ 91-20-3 ]
  • [ 5586-15-2 ]
  • [ 91-60-1 ]
  • [ 135-19-3 ]
  • 5
  • [ 130723-13-6 ]
  • [ 135049-02-4 ]
  • [ 91-60-1 ]
  • 3-bromo-5-trifluoromethylphenyl 2-naphthyl sulphide [ No CAS ]
YieldReaction ConditionsOperation in experiment
40% In 2,4-dichlorophenoxyacetic acid dimethylamine; mineral oil; The 4-hydroxy-4-[3-(naphth-2-ylthio)-5-trifluoromethylphenyl]tetrahydropyran used as a starting material was obtained as follows: Sodium hydride (60% w/w dispersion in mineral oil; 0.5 g) was added portionwise to a mixture of 2-naphthalenethiol (1.42 g) and DMA (30 ml) and the mixture was stirred at ambient temperature for 1 hour. A solution of <strong>[130723-13-6]1-bromo-3-fluoro-5-trifluoromethylbenzene</strong> (2.43 g) in DMA (10 ml) was added and the mixture was stirred at ambient temperature for 16 hours. The mixture was partitioned between ethyl acetate and water. The organic layer was washed with brine (50 ml), dried (MgSO4) and evaporated. The residue was purified by column chromatography using hexane as eluent. There was thus obtained 3-bromo-5-trifluoromethylphenyl 2-naphthyl sulphide (1.37 g, 40%), as an oil. A solution of the product so obtained in THF (10 ml) was cooled to -60 C. and n-butyl-lithium (1.6M in hexane; 2.3 ml) was added dropwise.
40% In 2,4-dichlorophenoxyacetic acid dimethylamine; mineral oil; The 4-hydroxy-4-[3-(naphth-2-ylthio)-5-trifluoromethylphenyl]tetrahydropyran used as a starting material was obtained as follows:- Sodium hydride (60% w/w dispersion in mineral oil; 0.5 g) was added portionwise to a mixture of 2-naphthalenethiol (1.42 g) and DMA (30 ml) and the mixture was stirred at ambient temperature for 1 hour. A solution of <strong>[130723-13-6]1-bromo-3-fluoro-5-trifluoromethylbenzene</strong> (2.43 g) in DMA (10 ml) was added and the mixture was stirred at ambient temperature for 16 hours. The mixture was partitioned between ethyl acetate and water. The organic layer was washed with brine (50 ml), dried (MgSO4) and evaporated. The residue was purified by column chromatography using hexane as eluent. There was thus obtained 3-bromo-5-trifluoromethylphenyl 2-naphthyl sulphide (1.37 g, 40%), as an oil. A solution of the product so obtained in THF (10 ml) was cooled to -60C and n-butyl-lithium (1.6 M in hexane; 2.3 ml) was added dropwise.
  • 6
  • [ 52079-23-9 ]
  • [ 91-60-1 ]
  • [ 883998-42-3 ]
YieldReaction ConditionsOperation in experiment
21% With sodium hydride; In N,N-dimethyl-formamide; at 0 - 80℃; under 760.051 Torr; for 14.16h; Example 1 1; Synthesis of (5)-2-hydroxy-4-(naphthalen-2-ylsulfonyl)-7V-((i?)-6-(piperidin- 1 -ylmethyl)- l,2,3,4-tetrahydronaphthalen-l-yl)butanamide; Step A: Synthesis of (iotaS)-2-hydroxy-4-(naphthalen-2-ylthio)butanoic acid; A solution of (5)-(-)-alpha-hydroxy-gamma-butyrolactone (505 mg, 4.947 mmol) and naphthalene-2-thiol (872 mg, 5.4 mmol) in DMF (20 mL) was cooled to 0 C under nitrogen, and treated with sodium hydride, 60% dispersion in mineral oil (416 mg, 10 mmol). After 10 minutes, the reaction was heated to 80 C for 14 h, cooled to 23 C, diluted with EtOAc (100 EPO <DP n="96"/>mL) and washed with 10% hydrochloric acid solution (50 mL) and brine (50 mL). The organic layer was dried over MgSOphi concentrated in vacuo and purified using silica gel chromatography (eluant: 2 - 5 - 10% methanol/dichloromethane), affording the title compound (274 mg, 21%) as a yellow solid. MS: 261.1 (M-H).
  • 7
  • [ 60940-34-3 ]
  • [ 91-60-1 ]
  • [ 1022195-18-1 ]
  • 8
  • [ 5424-47-5 ]
  • [ 91-60-1 ]
  • [ 23117-91-1 ]
  • 10
  • [ 18791-99-6 ]
  • [ 91-60-1 ]
  • 4-(naphthalen-2-ylthio)thiophene-2-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; sodium t-butanolate; In toluene; at 105℃; for 24h;Inert atmosphere; [00879] Xantphos (154 mg, 10%) was added to a mixture of <strong>[18791-99-6]4-bromothiophene-2-carbonitrile</strong> (0.5 g, 2.66 mmol), NaO'Bu (306 mg, 3.18 mmol), naphthalene-2-thiol (51 1 mg, 3.19 mmol), Pd2dba3 (244 mg, 10%) and toluene (13.3 mL). The mixture was thoroughly degassed with argon and stirred at 105 C for 24 h. After cooling to rt, the mixture was filtered through celite and washed with EtOAc (50 mL). The organic phase was washed with 1 :1 H20/brine (80 mL), dried over MgSC , filtered and the solvent was removed under reduced pressure. The crude was purified by chromatography (EtOAc/cyclohexane 0?5%) to afford the intermediate 4-(naphthalen-2-ylthio)thiophene-2- carbonitrile. This was dissolved in DCM (17.7 mL) and m-CPBA (70-75%; 1 .90 g, -7.98 mmol) was added portionwise. The mixture was allowed to stir at rt for 2 h. EtOAc (40 mL) was added and the organic phase was washed with sat NaHC03 (3 chi 40 mL), dried over MgS04, filtered and the solvent was removed under reduced pressure. The crude was purified by chromatography (EtOAc/cyclohexane 0?70%) to afford 4-(naphthalen-2-ylsulfonyl)thiophene-2-carbonitrile as a white solid (509 mg, 64%).
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