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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
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   1~5

  • 4
  • [ 1570-05-4 ]
  • [ 1486-54-0 ]
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+)
  • 5
  • [ 1570-05-4 ]
  • 3,4-bis-benzyloxy-benzoic acid-(2-[2]furyl-ethylamide) [ No CAS ]
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