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[ CAS No. 7605-28-9 ] {[proInfo.proName]}

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Chemical Structure| 7605-28-9
Chemical Structure| 7605-28-9
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Product Details of [ 7605-28-9 ]

CAS No. :7605-28-9 MDL No. :MFCD00007550
Formula : C8H7NO2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZFCFFNGBCVAUDE-UHFFFAOYSA-N
M.W : 181.21 Pubchem ID :82077
Synonyms :

Calculated chemistry of [ 7605-28-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.09
TPSA : 66.31 ?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) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.76
Log Po/w (XLOGP3) : 0.95
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 0.96
Consensus Log Po/w : 1.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.8
Solubility : 2.87 mg/ml ; 0.0158 mol/l
Class : Very soluble
Log S (Ali) : -1.93
Solubility : 2.13 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.81
Solubility : 0.279 mg/ml ; 0.00154 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 7605-28-9 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P301+P310-P311 UN#:3439
Hazard Statements:H301+H311+H331 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 7605-28-9 ]

* 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 [ 7605-28-9 ]

[ 7605-28-9 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 34259-99-9 ]
  • [ 7605-28-9 ]
  • [ 143031-99-6 ]
  • 2
  • [ 5460-32-2 ]
  • [ 7605-28-9 ]
  • [ 112520-84-0 ]
  • 3
  • [ 25365-71-3 ]
  • [ 7605-28-9 ]
  • [ 1519005-31-2 ]
YieldReaction ConditionsOperation in experiment
33% With triethylamine; In N,N-dimethyl-formamide; at 80 - 90℃; for 0.75h; General procedure: To a suspension of the iminium salt prepared as above from the proper indole, a solution of suitable active methylene reagent (11mmol) and triethylamine (1.21g, 12mmol) in dry DMF (8mL), pre-warmed to 80C, was added in one portion. The reaction mixture was stirred for 45min at 90C (for 13b: 1.5h at 105C). After cooling to rt, Et3N·HCl precipitated and the resulting suspension was treated with water (50mL). Then, work-ups 1-4 were carried out, as follows: (0038) Work-up 1 (for 9a, i, j, n, o; 10j; 12a, i; 13a-d, f, i-k, m, o; 14a, j; 15a, j; 16a, j): the suspension was allowed to stand for 2h. The precipitate obtained was filtered off, air dried and purified by crystallization. (0039) Work-up 2 (for 12n; 13e): the precipitate was filtered off and dissolved in CH2Cl2. The organic layer was washed with water (3×20mL), dried over anhydrous Na2SO4 and filtered through a pad of Florisil. After evaporation of the solvent, the crude product was purified by crystallization from ethanol. (0040) Work-up 3 (for 12j; 13h): the precipitate was filtered off, air dried, purified by chromatography (eluents: petroleum ether/ethyl acetate) and then crystallized from CHCl3 and diethyl ether (12j) or ethyl acetate mixture (13h). (0041) Work-up 4 (for 9g; 10i; 11j; 13l, n): the reaction mixture was extracted with ethyl acetate (9g; 10i; 11j) or CH2Cl2 (13l, n) (3×35mL). The combined organic extracts were washed with water (5×30mL), dried over anhydrous Na2SO4 and filtered through a pad of Florisil. After evaporation of the filtrate, the crude products 10i and 13l were crystallized from the proper solvent(s). Conversely, the crude products 9g and 13n were purified by chromatography (eluent: petroleum ether/ethyl acetate) and then crystallized from the proper solvent mix. For 11j, the filtrate was extracted with 1N HCl (10mL×2), the organic layer (CH2Cl2) was separated and discarded, while the acid aqueous phase was made alkaline with 1N NaOH (25mL) and extracted with dichloromethane. The combined organic extracts were washed with water (2×20mL), dried over anhydrous Na2SO4 and evaporated in vacuo: the residue was crystallized from acetonitrile.
  • 4
  • [ 26260-02-6 ]
  • [ 19591-17-4 ]
  • [ 7605-28-9 ]
  • 7-(phenylsulfonyl)indolo[1,2-a]quinazoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
53% General procedure: A dry sealed tube was charged with a magnetic stirrer, substituted<strong>[19591-17-4]N-(2-iodophenyl)acetamide</strong> (100 mg for each example,0.38 mmol), malononitrile or 2-sulfonylacetonitriles(0.46 mmol, 1.2 equiv), CuI (0.038 mmol, 0.1 equiv), L-proline(0.076 mmol, 0.2 equiv), and K2CO3 (0.76 mmol, 2 equiv) in0.77 mL of DMSO. The tube was evacuated and backfilled withargon and the process was repeated three times. The mixturewas stirred at 80 C for 12 h under an argon atmosphere.After the starting material was consumed completely,2-iodobenzaldehyde (0.4 mmol, 1.05 equiv) with 0.77 mL ofDMSO was charged successively to the tube via syringe,and then the resulting mixture was stirred at 80 C foranother 12 h under an argon atmosphere. After thereaction was complete, the reaction mixture was cooledto room temperature and the reaction mixture was partitionedbetween ethyl acetate or dichloromethane and water. Theorganic layer was separated and the aqueous layer was extractedwith ethyl acetate or dichloromethane for three times. Thecombined organic solution was washed with water, brine, driedover anhydrous Na2SO4, and concentrated under reducedpressure to give the crude product. Purification by chromatographyon silica gel using petroleum ether/ethyl acetate ordichloromethane/ethyl acetate as eluent provided the desiredproduct.
  • 5
  • [ 606-83-7 ]
  • [ 7605-28-9 ]
  • [ 2286-54-6 ]
  • [ 3112-85-4 ]
YieldReaction ConditionsOperation in experiment
62% With aluminum (III) chloride; at 200℃; for 3h;Inert atmosphere; General procedure: In a 10 mL round-bottomed flask, (phenylsulfonyl)acetonitrile (544mg, 3.0 mmol, 1.0 equiv) was added to a mixture of acid 1(3.0mmol) and AlCl3(8 mg, 0.06 mmol, 0.02 equiv). The mixture was then stirred under argon at 200 C for 3 h. After completion of the reaction, the crude mixture was diluted with CH2Cl2(5 mL + 5 mL),silica gel (3 g) was then added to make a solid deposit after evaporation of the solvent. A silica gel column chromatography (eluent:PE-EtOAc, 95:5) finally afforded the pure nitrile together with methyl phenyl sulfone.
  • 6
  • [ 2215-77-2 ]
  • [ 7605-28-9 ]
  • [ 3112-85-4 ]
  • [ 3096-81-9 ]
YieldReaction ConditionsOperation in experiment
53% With aluminum (III) chloride; at 200℃; for 3h;Inert atmosphere; General procedure: In a 10 mL round-bottomed flask, (phenylsulfonyl)acetonitrile (544mg, 3.0 mmol, 1.0 equiv) was added to a mixture of acid 1(3.0mmol) and AlCl3(8 mg, 0.06 mmol, 0.02 equiv). The mixture was then stirred under argon at 200 C for 3 h. After completion of the reaction, the crude mixture was diluted with CH2Cl2(5 mL + 5 mL),silica gel (3 g) was then added to make a solid deposit after evaporation of the solvent. A silica gel column chromatography (eluent:PE-EtOAc, 95:5) finally afforded the pure nitrile together with methyl phenyl sulfone.
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