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[ CAS No. 904310-72-1 ] {[proInfo.proName]}

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Chemical Structure| 904310-72-1
Chemical Structure| 904310-72-1
Structure of 904310-72-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 904310-72-1 ]

CAS No. :904310-72-1 MDL No. :MFCD22414480
Formula : C13H16BClO4 Boiling Point : -
Linear Structure Formula :- InChI Key :ANUPJIQZQOCGHR-UHFFFAOYSA-N
M.W : 282.53 Pubchem ID :66915818
Synonyms :

Calculated chemistry of [ 904310-72-1 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 74.89
TPSA : 55.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.06
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 1.81
Log Po/w (SILICOS-IT) : 1.9
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.62
Solubility : 0.0676 mg/ml ; 0.000239 mol/l
Class : Soluble
Log S (Ali) : -3.9
Solubility : 0.0358 mg/ml ; 0.000127 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.98
Solubility : 0.0294 mg/ml ; 0.000104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.86

Safety of [ 904310-72-1 ]

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 [ 904310-72-1 ]

* 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 [ 904310-72-1 ]

[ 904310-72-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 904310-72-1 ]
  • [ 89446-51-5 ]
  • [ 1440511-77-2 ]
YieldReaction ConditionsOperation in experiment
50% With potassium permanganate; sodium hydroxide; In water; at 40.0℃; for 3.5h;Cooling with ice; General procedure: Example 104 Preparation of 2-[4-(3-chloropyridin-2-yl)naphthalen-1-yl]-6-trifluoromethyl-1H-benzoimidazole (0465) (1) Preparation of 4-carboxynaphthalene-1-bronic acid (0466) To 5 mL of a 25% sodium hydroxide solution was slowly added 0.2 g (1.08 mmol) 4-methylnaphthalene-1-boronic acid. During this process, the container was kept in an ice bath. To this, a solution of 0.43 g (2.70 mmol) potassium permanganate in 5 mL distilled water was slowly added over 1 hour, followed by stirring for an additional 30 min. The solution was withdrawn from the ice bath and stirred at 40 C. for an additional 2 hours. The resulting reaction solution was filtered through celite to remove solid matters. To the filtrate was added 10 mL ethyl acetate 10 mL. After the pH of the aqueous layer was adjusted to 4.0 with a 5.0N HCl solution, the ethyl acetate layer was separated, dried over anhydrous magnesium sulfate and vacuum concentrated. The residue thus obtained was dissolved in a small amount of methanol and separated using column chromatography (chloroform/methanol=10:1) to produce 0.14 g of 4-carboxynaphthalene-1-bronic acid (yield 58%). (0467) 1H NMR (CDCl3) delta: 7.68-7.62 (m, 2H), 7.40-7.34 (m, 4H)
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