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[ CAS No. 102-09-0 ] {[proInfo.proName]}

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Chemical Structure| 102-09-0
Chemical Structure| 102-09-0
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Product Details of [ 102-09-0 ]

CAS No. :102-09-0 MDL No. :MFCD00003037
Formula : C13H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ROORDVPLFPIABK-UHFFFAOYSA-N
M.W : 214.22 Pubchem ID :7597
Synonyms :

Calculated chemistry of [ 102-09-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.54
TPSA : 35.53 ?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) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 3.28
Log Po/w (WLOGP) : 3.26
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 2.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.53
Solubility : 0.0639 mg/ml ; 0.000298 mol/l
Class : Soluble
Log S (Ali) : -3.7
Solubility : 0.0426 mg/ml ; 0.000199 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.35
Solubility : 0.00955 mg/ml ; 0.0000446 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 102-09-0 ]

Signal Word:Danger Class:9
Precautionary Statements:P260-P264-P273-P301+P312-P305+P351+P338-P314 UN#:3077
Hazard Statements:H302-H319-H372-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 102-09-0 ]

* 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 [ 102-09-0 ]

[ 102-09-0 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 102-09-0 ]
  • [ 90728-92-0 ]
  • [ 2217-08-5 ]
  • 2
  • [ 102-09-0 ]
  • [ 29390-67-8 ]
  • [ 179026-68-7 ]
  • 3
  • [ 2050-94-4 ]
  • [ 108-95-2 ]
  • [ 102-09-0 ]
  • [ 917760-08-8 ]
  • [ 71-41-0 ]
  • 4
  • [ 102-09-0 ]
  • [ 144550-79-8 ]
  • [ 1668-54-8 ]
  • [ 144550-06-1 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; potassium tert-butylate; In ice-water; ISOPROPYLAMIDE; 2,4-dichlorophenoxyacetic acid dimethylamine; Example 2 Methyl 2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-amino]-carbonyl]-amino]-sulfonyl]-4-iodobenzoate. 2.59 g of potassium tert-butylate was added to a suspension of 2.85 g of <strong>[1668-54-8]2-amino-4-methoxy-6-methyl-1,3,5-triazine</strong> in 40 ml of dimethylacetamide (DMA) at room temperature to form a first mixture. A solution of 4.94 g of diphenyl carbonate in 20 ml of DMA was then added dropwise to the first mixture at about 5° C. to form a second mixture. The second mixture was subsequently added dropwise to a solution of 5.00 g of methyl 2-aminosulfonyl-4-iodobenzoate (92.5percent pure) in 15 ml of DMA at about 5° C., to form a third mixture. When the reaction ended, the third mixture was filtered over kieselguhr (.(R).Celite). The filtrate was introduced into a solution of 200 ml of ice-water and 10 ml of concentrated hydrochloric acid, whereby the crude urea product separated out. The crude product which separated out was then purified by stirring with methanol and diisopropyl ether and dried. The yield was 4.50 g (66percent of theory). This Example also demonstrates that the carbamate of formula (IV) can be formed and converted, without isolation, to the sulfonylurea of formula (I), in a good yield (of both (IV) and (I)), without using an alkali metal hydride or phosgene.
With sodium t-butanolate; In water; 2,4-dichlorophenoxyacetic acid dimethylamine; Example 4 Methyl 2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]-4-iodobenzoate. 5.09 g of sodium tert-butylate was added to a suspension of 3.69 g of <strong>[1668-54-8]2-amino-4-methoxy-6-methyl-1,3,5-triazine</strong> in 100 ml of DMA at room temperature. After cooling to 3-7° C., a solution of 5.64 g of diphenyl carbonate and 50 ml of DMA was added dropwise, to form a reaction mixture. The reaction mixture was then stirred at that temperature for 15 minutes. The reaction mixture was then added dropwise to a solution of 8.85 g of methyl 2-aminosulfonyl-4-iodobenzoate and 50 ml of DMA at 3-7° C., to form a resulting mixture which was stirred at 3° C. for 1 hour and at room temperature for 2 hours. The volatile components were then distilled off under reduced pressure. The residue was dissolved in 250 ml of water and acidified with concentrated hydrochloric acid (pH=2-3) whereby the crude product separated out. The crude product which separated out was washed with methanol and diisopropyl ether. After drying, 8.4 g of the desired product (purity>92percent) was obtained. This Example additionally demonstrates that the carbamate of formula (IV) can be formed and converted, without isolation, to the sulfonylurea of formula (I), with high purity, (of both (IV) and (I)) without using an alkali metal hydride or phosgene.
With sodium t-butanolate; In ISOPROPYLAMIDE; 2,4-dichlorophenoxyacetic acid dimethylamine; Example 3 Methyl 2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-amino]-carbonyl]-amino]-sulfonyl]-4-iodobenzoate. 0.96 g of sodium tert-butylate was added to a suspension of 1.05 g of <strong>[1668-54-8]2-amino-4-methoxy-6-methyl-1,3,5-triazine</strong> in 20 ml of dimethylacetamide (DMA) at room temperature, with vigorous stirring, to form a first mixture. A solution of 1.12 g of diphenyl carbonate in 10 ml of DMA was then added to the first mixture, in the course of 7 minutes, while it was cooled in an ice bath, to form a second mixture. The second mixture was subsequently stirred for another 15 minutes while cooled in the ice bath, and a solution of 1.84 g of methyl 2-aminosulfonyl-4-iodobenzoate (92.5percent pure) in DMA was then added dropwise in the course of 7 minutes. When the reaction ended, the product was worked up as described in Example 1. 1.47 g of the desired product (58percent of theory) was thus obtained. This Example further demonstrates that the carbamate of formula (IV) can be formed and converted, without isolation, to the sulfonylurea of formula (I), in a good yield (of both (IV) and (I)), without using an alkali metal hydride or phosgene.
  • 5
  • [ 102-09-0 ]
  • [ 147403-65-4 ]
  • [ 147403-52-9 ]
  • [ 108-95-2 ]
YieldReaction ConditionsOperation in experiment
69.7%Chromat.; 14.9%Chromat. With potassium carbonate; In dimethyl sulfoxide; at 20℃; for 2h;Product distribution / selectivity; Example 10Methyl 2-ethoxy- l -((2'-(5-oxo-4,5-dihydro-l ,2,4-oxadiazol-3-yl)biphenyl-4-yl)methyl)- lH- benzo[ai]irnidazole-7-carboxylate of formula laA mixture of methyl 2-ethoxy- l -((2'-((hydroxyamino)iminomethyl)biphenyl-4-yl)methyl)- l H- benzo[ii|imidazole-7-carboxylate (of formula Va; 0.1 g, 0.22 mmol), DMSO (2 ml), the corresponding carbonate (0. 1 g; DMC = dimethyl carbonate, DEC = diethyl carbonate, DPC = diphenyl carbonate) and the corresponding base (0.05 g) was stirred in a reaction vial at the room temperature for 2 hours. The results are summarized in Table IV. Table IV - Yield and purity of the product of Example 10
  • 6
  • [ 102-09-0 ]
  • [ 147403-65-4 ]
  • [ 147403-52-9 ]
YieldReaction ConditionsOperation in experiment
74.4% With potassium carbonate; In dimethyl sulfoxide; at 20℃; for 4h; Example 12Methyl 2-ethoxy-l -((2'-(5-oxo-4,5-dihydro-l ,2,4-oxadiazol-3-yl)biphenyl-4-yl)methyl)- lH- benzo[.pound. ]imidazole-7-carboxylate of formula laDiphenyl carbonate (DPC; 0.32 g, 1 .5 mmol) was added to a mixture of methyl 2-ethoxy-l- ((2'-((hydroxyamino)iminomethyl)biphenyl-4-yl)methyl)- lH-benzo[i/]imidazole-7- carboxylate (of formula Va; 0.44 g, 1 mmol), DMSO (10 ml) and K2C03 (0.2 g, 1 .4 mmol) and the mixture was stirred at the room temperature for 2 h. The mixture contained 12.4 percent of the starting compound of formula Va, 8.3 percent of phenol and 71.8 percent of the substance of formula la according to HPLC. After stirring at the room temperature for another 2 hours the reaction mixture was poured into water (25 ml) and, after acidification with acetic acid, the separated solids were aspirated and washed with water. 0.43 g (91.4 percent) of a product containing 93.2 percent of the compound (la) according to HPLC was obtained. Crystallization from ethyl acetate yielded 0.35 g (74.4 percent) of a compound with the melting point 194-197 °C with the HPLC purity of 98.8 percent.
  • 7
  • [ 2050-94-4 ]
  • [ 108-95-2 ]
  • [ 102-09-0 ]
YieldReaction ConditionsOperation in experiment
5percent by mass titanium-containing composition; at 200 - 230℃; under 22.5023 - 1050.11 Torr;Industry scale;Product distribution / selectivity; Examples 2 to 6; Start-up operation was performed in the same manner as in the example 1 except that dialkyl carbonates of types shown in the following Table 1 were used in place of bis(3-methylbutyl)carbonate, so as to produce diphenyl carbonate (diaryl carbonate). A flow rate and a pressure were controlled depending on the type of each dialkyl carbonate in control operation.In distillation separation in a distillation column 130, a high boiling component removed from a column bottom contained about 7percent by mass, about 10percent by mass, about 8percent by mass, about 9percent by mass, and about 8percent by mass of a component having a higher boiling point than that of the diphenyl carbonate, in order of examples 2 to 6.The results of analyzing a titanium-containing high boiling component obtained from a removal line 11 are shown in Table 1. All the examples satisfied the conditions of the above-mentioned items (iv) to (vi), and could stably produce the diaryl carbonates.
  • 8
  • [ 102-09-0 ]
  • [ 51746-85-1 ]
  • [ 1356960-88-7 ]
YieldReaction ConditionsOperation in experiment
In 2-methyltetrahydrofuran;Reflux; 6.1 Preparation of phenyl carbatnate In order to check the base?s melting point the phenyl carbamate base was synthesised from the 3-(1H-imidazol-4-yl)-pyridine (1) and diphenyl carbonate (9) in refluxing 2-Me TI-IF (melting point: 153-155C). Similar resultswere obtained when using toluene (1 mmol), xylene (1 mmol).
  • 9
  • [ 102-09-0 ]
  • [ 766-36-9 ]
  • phenyl 3-ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% NaH (0.960 g, 40 mmol) was added to anhyd DMF (20 mL) in aflask kept in an ice bath, and the mixture was stirred for 30 min.3-Ethyl-4-methyl-1H-pyrrol-2(5H)-one (1.252 g, 10 mmol) inanhyd DMF (10 mL) was added dropwise to the above mixture,and the resulting mixture was stirred for 1.5 h. Diphenyl carbonate(4.284 g, 20 mmol) in anhyd DMF (10 mL) was added,and stirring was continued for another 5 h at r.t. When the reactionwas complete (TLC), the solvent was removed underreduced pressure, and the residue was diluted with EtOAc (100mL), washed with brine (2 × 50 mL), and dried (Na2SO4). Theorganic layer was filtered and concentrated under reduced pressure,and the crude product was purified by column chromatography(silica gel, 12percent hexane?EtOAc) to give a viscous liquid;yield: 1.600 g, (65percent).1H NMR (400 MHz, DMSO-d6): delta = 7.45 (t, J = 7.9 Hz, 2 H), 7.29(t, J = 7.4 Hz, 1 H), 7.23 (d, J = 7.5 Hz, 2 H), 4.38 (s, 2 H), 2.22 (q,J = 7.5 Hz, 2 H), 2.05 (s, 3 H), 1.01 (t, J = 7.5 Hz, 3 H). 13C NMR(100 MHz, DMSO-d6): delta = 169.5, 152.5, 150.5, 149.0, 132.6,129.9, 126.4, 122.2, 53.0, 16.5, 13.4, 13.1. HRMS (ESI): m/z [M +Na]+ calcd for C14H15NNaO3: 268.0950; found: 268.0967.
  • 10
  • [ 102-09-0 ]
  • [ 959992-62-2 ]
  • C14H11BrN2O3 [ No CAS ]
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