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[ CAS No. 98437-23-1 ] {[proInfo.proName]}

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Chemical Structure| 98437-23-1
Chemical Structure| 98437-23-1
Structure of 98437-23-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 98437-23-1 ]

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Product Details of [ 98437-23-1 ]

CAS No. :98437-23-1 MDL No. :MFCD01075674
Formula : C8H7BO2S Boiling Point : -
Linear Structure Formula :(C6H4CHCS)B(OH)2 InChI Key :YNCYPMUJDDXIRH-UHFFFAOYSA-N
M.W : 178.02 Pubchem ID :2359
Synonyms :

Calculated chemistry of [ 98437-23-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.65
TPSA : 68.7 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 0.58
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 1.02
Consensus Log Po/w : 0.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.62
Solubility : 0.43 mg/ml ; 0.00241 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.202 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.23
Solubility : 1.05 mg/ml ; 0.00587 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 98437-23-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 98437-23-1 ]

* 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 [ 98437-23-1 ]

[ 98437-23-1 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 98437-23-1 ]
  • [ 32138-69-5 ]
  • 17-(2'-benzothienyl)androsta-5,16-dien-3β-ol [ No CAS ]
  • 2
  • [ 953410-86-1 ]
  • [ 98437-23-1 ]
  • 7-benzo[b]thiophen-2-yl-5-bromo-1H-indazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; at 90℃; for 15h; A mixture of 5-bromo-7-iodo-/H-indazole (Preparation No.22a, 30.0 g, 92.9 mmol) and thianapthene-2-boronc acid (21.5 g, 120.7 mmol), DME (480 mL), water (48 mL), Na2CO3 (29.5 g, 279 mmol) and tetrakis triphenylphosphine palladium (0) (8.6 g, 7.43 mmol) was heated at about 90 0C in an oil bath under an atmosphere of nitrogen for about 15 hours. The solvent was removed under reduced pressure and the residue was suspended in a mixture of ethyl acetate (600 mL) and water (300 mL). The mixture was stirred for about 30 minutes and the resulting solid was collected by filtration and dried to yield 7-Benzo[b]ihiophen-2-yl-5-bromo-lH-indazole (21.4 g, 70%); (DMSO-^6, 400 MHz) δ 13.63 (s, IH), 8.24 (s, IH), 8.05-8.09 (m, 3H), 7.92 (d, IH), 7.65 (s, IH), 7.16 (m, 2H); RP-HPLC (Table 1, Method e) Rt = 2.69 min; m/v. (M-H)' 328.4.
  • 3
  • [ 676273-39-5 ]
  • [ 98437-23-1 ]
  • [ 1027787-57-0 ]
YieldReaction ConditionsOperation in experiment
63% palladium diacetate; In N,N-dimethyl-formamide; at 60 - 90℃; for 5 - 16h; Example 44 Preparation of QR-0311[00400] Compound QR-031 1 was prepared by reactions depicted in Scheme 50 below.[00401] The following General Procedure H was used. <n="125"/>General Procedure H[00402] Arylbromide or aryliodide (1 mmol). boric acid ( 1.2 mmol) andPd(OAc)2 (0.05 mmol) in DMF (5 niL) were stirred under argon at 60-90 0C for 5-16 h. The mixture was then cooled to room temperature, ethyl acetate (50 mL) was added and the mixture washed with brine 3 times (50 mL). The organic layer wasdried with MgSO4 and concentrated. The residue was purified by flash columnchromatography.100403] General Procedure H was used to yield 259 (63% yield). 1H NMR(CDCl3): 2.38 (s, 3H). 7.30 (d, 2H. J=8.4). 7.37-7.41 (m, 2H), 7.55 (s, I H), 7.64 (d.1 H. J=8.6), 7.82-8-7.86 (m, 4H), 7.96 (s. 1 H), 8.14 (d. 1 H, .1=8.6). 8.31 (s, 1 H).
  • 4
  • [ 21543-49-7 ]
  • [ 98437-23-1 ]
  • [ 1443643-96-6 ]
  • 5
  • [ 98437-23-1 ]
  • [ 84539-22-0 ]
  • [ 887413-59-4 ]
YieldReaction ConditionsOperation in experiment
52% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; at 155℃; for 0.333333h;Microwave irradiation; General procedure: To a mixture of compound 7a (1 mmol), the corresponding (het)arylboronic acid 10 (1.2 mmol), Pd(PPh3)4 (58 mg, 0.05 mmol) in degassed THF (3 mL), a solution of K2CO3 (346 mg, 2.5 mL) in water (4 mL) were added. The reaction mixture was microwave irradiated at 155 C (250 W) for 20 min, then solvent was removed in vacuo. Products were isolated by column chromatography (elution with ethyl acetate-hexane, 1 : 2).
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