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[ CAS No. 26830-95-5 ] {[proInfo.proName]}

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Chemical Structure| 26830-95-5
Chemical Structure| 26830-95-5
Structure of 26830-95-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 26830-95-5 ]

CAS No. :26830-95-5 MDL No. :MFCD00056107
Formula : C8H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QGBSLPHQCUIZKK-UHFFFAOYSA-N
M.W : 162.15 Pubchem ID :96235
Synonyms :

Calculated chemistry of [ 26830-95-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.94
TPSA : 69.61 ?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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 0.59
Log Po/w (SILICOS-IT) : 0.1
Consensus Log Po/w : 1.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.741 mg/ml ; 0.00457 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.172 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.24
Solubility : 0.931 mg/ml ; 0.00574 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 26830-95-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P302+P352 UN#:3439
Hazard Statements:H302+H312-H331 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 26830-95-5 ]

* 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 [ 26830-95-5 ]

[ 26830-95-5 ] Synthesis Path-Downstream   1~6

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  • 5
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  • 6
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  • [ 153775-42-9 ]
YieldReaction ConditionsOperation in experiment
74.5% With chromium(VI) oxide; periodic acid; In acetonitrile; at 20℃; for 16h;Product distribution / selectivity; Example 17: Alternative preparation of 4-cyano-3-nitro-benzoic acid; Under an inert atmosphere, periodic acid (492 g, 2.17 mol) was dissolved in acetonitrile (7.7 1) with vigorous stirring, and then, after 15 minutes chromium(VI) oxide (25 g, 0.25 mol) and 4-methyl-2-nitro-benzonitrile (100 g, 0.62 mol) were added successively. The reaction mixture was stirred at ambient temperature for 16 hours. The reaction mixture was decanted and the supernatant filtered. The filtrate was concentrated and the residue partitioned between aqueous sodium carbonate (IM) and dichloromethane. The precipitate was isolated by filtration to give 4-cyano-3-nitro-benzoic acid (150 g). The filtrate was extracted twice with dichloromethane and was then acidified by addition of aqueous hydrochloric acid (4N) to pH 1. The acidified filtrate was then extracted three times with dichloromethane. The combined organic extracts were dried over sodium sulfate and concentrated. This residue was partitioned between aqueous sodium carbonate (IM) and dichloromethane. The precipitate was isolated by filtration to give 4-cyano-3-nitro-benzoic acid (26.67 g). Total yield: 150 g + 26.67 g = 176.67 g; 74.5 % yield.
With sodium dichromate; sulfuric acid; at 0 - 20℃; for 5h; Example 229: 3-Chloro-benzo[b1thiophene-2-carboxylic acid [5-(4-chloro-phenyl- carbamoyl)-2-(2H-tetrazol-5-yl)phenvHamideTo a solution of 4-cyano-2-nitrotoluene (1 eq.) in 70% sulfuric acid at 0-10C sodium dichromate (1.5 eq.) was added portionwise under stirring, and stirring was continued at room temperature for 5 h. The reaction mixture was poured into crushed ice and extracted with ethyl acetate. The organic layer was washed with water and brine, dried over Na2S04 and evaporated to dryness. The residue was dissolved in dichloromethane, treated with oxalyl chloride (4 eq.) and a catalytic amount of DMF. After stirring at room temperature for 4 h, the solvent was evaporated under vacuum, the residue re-dissolved in dichloromethane and evaporated again to dryness. The residue was dissolved in dichloromethane, treated with triethylamine (1.2 eq.) and 4-chloroaniline (1.2 eq.) and stirred at room temperature for 12 h. After evaporation of solvent under vacuum, the residue was partitioned between water and ethyl acetate. The organic layer was washed with diluted HCI and water, dried over Na2S04 and evaporated under vacuum. The residue was chromatographed over silica gel (15% ethyl acetate - hexane). The collected fractions were evaporated under vacuum to afford 0.38 eq. (38%) of 4'-chloro-4-cyano-3- nitrobenzoylaniline.This product was dissolved in MeOH and hydrogenated for 20 h in the presence of 10% platinum sulfide on carbon. After filtration of the catalyst through a Celite pad, the filtrate was concentrated under vacuum and the residue was dissolved in dry THF. 3-Chloro- thiophene-2-carbonyl chloride was added and the reaction mixture was refluxed for 14 h. The solvent was concentrated under vacuum and the residue was crystallized form ethyl acetate-hexane. The compound obtained (0.25 eq.) was dissolved in DMF and treated with sodium azide (1 eq.) and ammonium chloride (1 eq.) and the reaction mixture was stirred for 24 h at 100C. After cooling, the reaction mixture was diluted with ice cold water. The precipitated solid was collected by suction filtration, washed with water and dried to afford the title compound, mp >250C, in 12% overall yield.1 H-NMR (300 MHz, DMSO-cfe, 300K), delta ppm: 11.68 (s, 1 H, NH); 10.63 (s, 1 H, NH); 8.95 (s, 1 Ar-H); 8.21-7.44 (m, 10 Ar-H); MS: m/z = 507 [M-H]"
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