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[ CAS No. 1570-05-4 ] {[proInfo.proName]}

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Chemical Structure| 1570-05-4
Chemical Structure| 1570-05-4
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Product Details of [ 1570-05-4 ]

CAS No. :1570-05-4 MDL No. :MFCD01861843
Formula : C21H18O4 Boiling Point : -
Linear Structure Formula :- InChI Key :BYOKJLCIKSFPDU-UHFFFAOYSA-N
M.W : 334.37 Pubchem ID :10854155
Synonyms :

Calculated chemistry of [ 1570-05-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.1
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 95.36
TPSA : 55.76 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.81
Log Po/w (XLOGP3) : 4.6
Log Po/w (WLOGP) : 4.24
Log Po/w (MLOGP) : 3.66
Log Po/w (SILICOS-IT) : 4.32
Consensus Log Po/w : 3.93

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.88
Solubility : 0.00439 mg/ml ; 0.0000131 mol/l
Class : Moderately soluble
Log S (Ali) : -5.5
Solubility : 0.00107 mg/ml ; 0.00000319 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.07
Solubility : 0.0000287 mg/ml ; 0.0000000859 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.5

Safety of [ 1570-05-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1570-05-4 ]

* 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 [ 1570-05-4 ]

[ 1570-05-4 ] Synthesis Path-Downstream   1~15

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YieldReaction ConditionsOperation in experiment
With thionyl chloride;pyridine; for 4h;Heating / reflux; 3, [4-DIBENZYLOXYBENZOIC] acid (3.1 g. 9.3 mmol) was combined with pyridine (5 drops, catalytic) and thionyl chloride (15 ml, 205 [MMOL).] The solution was heated at reflux for 4 h, cooled, and excess thionyl chloride removed under reduced pressure. The crude product was dissolved in benzene (50 [ML),] and stripped of solvent under vacuum. The benzoyl chloride (theoretical yield 3.4 g) was then dissolved in dichloromethane and used directly in the next step.
With oxalyl dichloride; In dichloromethane; at 20℃; for 2h; Reference Example 1; General syntheis methods of side chain amines (a)-(n); As illustrated in the synthesis route above, an equivalent mole of oxalyl chloride was added to a methylene chloride (10 V) solution (suspension) of benzoic acid derivative (A), which corresponds to side chains (a)-(n), followed by stirring at room temperature for 2 hours. After concentration in vacuo until reaching about-half volume, the resultant was added to an amine (1.0 equivalent/Et3N (1.2 equivalent)/THF solution), which corresponds to side chains (a)-(n), that had been cooled to - 20°C, subsequently stirring for 30 minutes. Diluting with methylene chloride, washing with water, drying, and then concentrating the filtrate yielded desired amine (C) (side chains (a)-(n)) (90percent or higher yield). Physical constans of side chains (a)-(n) are shown below.Side chain (a) [Show Image] 1H-NMR (CDCl3) delta(delta): 1.72-1.88 (6H, m), 2.50-2.62 (4H, m), 2.68 (2H, t, J = 5.7 Hz), 3.52-3.57 (2H, m), 5.19 (4H, s), 6.90 (1H, d, J =8.7 Hz), 7.21-7.60 (11H, m), 7.56 (1H, d, J = 1.8 Hz), 8.49 (1H, bs). LC/MS (ES +) : 445 (M+H+)
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  • 3,4-bis-benzyloxy-benzoic acid-(2-[2]furyl-ethylamide) [ No CAS ]
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YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In ethanol; (1) To a suspension of 3,4-dihydroxybenzoic acid (25.4 g, 0.17 mle) in ethanol (250 ml), 5N NaOH aq. (270 ml) and benzyl chloride (102 g, 0.81 mole) were added. The resulting mixture was reacted with stirring for 6 hours under reflux. The reaction mixture was cooled to room temperature, allowed to stand at same temperature overnight and acidified with conc. hydrochloric acid (40 ml). The precipitate was filtered, washed with hot ethanol and dried under reduced pressure to give 38.2 g of 3,4-dibenzyloxybenzoic acid as pale yellow crystals having a m.p. of 184°-186° C. 1 H-NMR delta ppm (DMSO-d6): 3.38 (1H, bs, OH), 5.18 and5.22 (each 2H, each s, each ARCH2 O-), 7.16(1H, d, J=8.8Hz, Ar 5-H), 7.30 - 7.57 (12H,m, ArH). IR (KBr-disk) nu cm-1: 1679 (C=O).
With sodium hydroxide; In ethanol; (1) To a suspension of 3,4-dihydroxybenzoic acid (25.4 g, 0.17 mole) in ethanol (250 ml), 5N NaOH aq. (270 ml) and benzyl chloride (102 g, 0.81 mole) were added, and the mixture was reacted with stirring for 6 hours under reflux. The reaction mixture was cooled to room temperature, allowed to stand at same temperature overnight and acidified with conc. hydrochloric acid (40 ml). The precipitate was filtered, washed with hot ethanol and dried under reduced pressure to give 38.2 g of 3,4-dibenzyloxybenzoic acid as pale yellow crystals having a m.p. of 184-186°C.
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YieldReaction ConditionsOperation in experiment
74% With sodium hydroxide; water; In methanol; for 4h;Heating / reflux; C) 3, 4-Dibenzyloxy benzoic acid; A solution of sodium hydroxide (1.2 g) in methanol (100 ml) was added to a solution of 3,4-dibenzyloxy benzoic acid methyl ester (4.64 g) in methanol (50 ml) and refluxed for 4 hrs. After removal of methanol under reduced pressure the residue was dissolved in water (100 ml) and washed with ethyl acetate (2 x 50 ml). The aqueous layer was acidified with 2N hydrochloric acid to pH 2. The precipitated product was collected by filtration which on drying under vacuum provided 2.4 g of 3,4-benzyloxy benzoic acid. (Yield = 74%) 'H NMR CDC13 7.7 (2H, b, s) 7.27-7.5 (10H, m) 6.98 (lH, d, J 8Hz) 5.26 (2H, s) 5.22 (2H, s)
32.2 g With sodium hydroxide; In tetrahydrofuran; methanol; water; at 80℃; for 1h; To a solution of 8b (15.0 g, 97.4 mmol) in MeOH (360 mL) was added SOCl2 (7.9 mL, 48.7 mmol) fordropwise at 60 C. The reaction mixture was stirred at 60 C for 10 h. Then, the reaction mixture wasevaporated under reduced pressure. The crude mixture was applied to following reaction without furtherpurification.To a mixture of crude residue and K2CO3 (40.4 g, 0.292 mol) in DMF (162 mL) was added benzylbromide (29.0 mL, 0.244 mol) at 100 C. The reaction mixture was stirred at 100 C for 16 h. Then, thereaction mixture was filtered through a pad of Celite, diluted with H2O, and extracted with EtOAc. Theorganic layer was washed with water and brine, dried over anhydrous MgSO4, and evaporated underreduced pressure. The crude mixture was applied to following reaction without further purification.To a stirred solution of crude residue in MeOH/THF (1/1, 324 mL) were added 4 M NaOH aq. (85 mL,0.34 mol) at 80 C. The reaction mixture was stirred at same temperature for 1 h. Then, the reactionmixture was quenched with 6 M HCl aq., filtered and washed with H2O to give 9b (32.2 g, 96.3 mmol,99%) as a white solid.Spectral data for 9b were in good agreement with those reported in reference.16
With sodium chlorite; sodium hydrogenphosphate dodecahydrate; dihydrogen peroxide; In water; acetonitrile; at 20℃; for 2h; General procedure: The compound 2a (4.7 mmol) was dissolved in the mixed solvent (MeCN/H2O, 5:1, V/V), added NaClO2 (687.0 mg), NaH2PO4.12H2O (883.8 mg) and H2O2 (3.0 mL), then the reaction mixture was stirred for 2 h at room temperature. After completion of the reaction, the solution was acidified with 1 mol/L HCl, extracted with ethyl acetate, and dried over anhydrous Na2SO4. Solvent was removed under reduced pressure to provide the yellow residue, which was used directly in the next step without purification and structural characterization.
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