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

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1570-05-4
Chemical Structure| 1570-05-4
Structure of 1570-05-4 * Storage: {[proInfo.prStorage]}

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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   1~12

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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 ]
  • 6
  • [ 99-50-3 ]
  • [ 100-44-7 ]
  • [ 1570-05-4 ]
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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