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[ CAS No. 602-09-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 602-09-5
Chemical Structure| 602-09-5
Structure of 602-09-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 602-09-5 ]

CAS No. :602-09-5 MDL No. :MFCD00004068
Formula : C20H14O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :PPTXVXKCQZKFBN-UHFFFAOYSA-N
M.W : 286.32 Pubchem ID :11762
Synonyms :

Calculated chemistry of [ 602-09-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 20
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 90.94
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.98
Log Po/w (XLOGP3) : 5.34
Log Po/w (WLOGP) : 5.07
Log Po/w (MLOGP) : 4.02
Log Po/w (SILICOS-IT) : 4.6
Consensus Log Po/w : 4.4

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.59
Solubility : 0.000743 mg/ml ; 0.00000259 mol/l
Class : Moderately soluble
Log S (Ali) : -5.94
Solubility : 0.000327 mg/ml ; 0.00000114 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.11
Solubility : 0.0000222 mg/ml ; 0.0000000776 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 602-09-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310+P330-P302+P352-P305+P351+P338 UN#:2811
Hazard Statements:H301-H315-H319 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 602-09-5 ]

* 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 [ 602-09-5 ]

[ 602-09-5 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 7635-54-3 ]
  • [ 602-09-5 ]
  • Carbonic acid (1S,2R,5S)-2-isopropyl-5-methyl-cyclohexyl ester 2'-((1S,2R,5S)-2-isopropyl-5-methyl-cyclohexyloxycarbonyloxy)-[1,1']binaphthalenyl-2-yl ester [ No CAS ]
  • Carbonic acid (1S,2R,5S)-2-isopropyl-5-methyl-cyclohexyl ester 2'-((1S,2R,5S)-2-isopropyl-5-methyl-cyclohexyloxycarbonyloxy)-[1,1']binaphthalenyl-2-yl ester [ No CAS ]
  • 2
  • [ 602-09-5 ]
  • [ 265116-85-6 ]
  • 3
  • [ 602-09-5 ]
  • [ 1095-03-0 ]
  • [ 146937-39-5 ]
  • 4
  • [ 21286-54-4 ]
  • [ 602-09-5 ]
  • 2'-hydroxy-1,1'-binaphthyl-2-yl (1R)-camphorsulfonate [ No CAS ]
  • 6
  • [ 1095-03-0 ]
  • [ 7732-18-5 ]
  • [ 602-09-5 ]
  • C32H22B2O5 [ No CAS ]
  • 7
  • [ 7635-54-3 ]
  • [ 602-09-5 ]
  • C31H32O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
74% With triethylamine; In dichloromethane; at 0 - 20℃; for 3h;Inert atmosphere; Example 2 BINOL-Menthyl Carbonate Coupling To a flame-dried 50 mL 3-neck flask was added 0.35 mmol of (R)-menthyl chloroformate. The flask was evacuated and backfilled with N2 three times, and submerged in an ice bath. 5 mL of a 0.07 M solution of racemic BINOL (0.35 mmol) in anhydrous dichloromethane (DCM) was cooled to 0 C. in an ice bath, and added via syringe to the flask under positive N2 pressure. 0.121 mL of TEA was then added to the reaction flask. The mixture was stirred under N2 and allowed to return to room temperature over 3 hours. The reaction was quenched with 5 mL of 1M HCl, stirred for 15 minutes, and extracted three times with DCM. The organic layer was then washed with brine, and dried over Na2SO4. Liquid was removed under vacuum to yield a pale waxy solid.
  • 8
  • [ 7635-54-3 ]
  • [ 602-09-5 ]
  • C31H32O4 [ No CAS ]
  • C31H32O4 [ No CAS ]
  • 9
  • [ 22651-87-2 ]
  • [ 602-09-5 ]
  • 2'-hydroxy-[1,1'-binaphthalen]-2-yl cyclohexanecarboxylate [ No CAS ]
  • [1,1'-binaphthalene]-2,2'-diyl dicyclohexanecarboxylate [ No CAS ]
  • 10
  • [ 2033-42-3 ]
  • [ 135-19-3 ]
  • [ 602-09-5 ]
YieldReaction ConditionsOperation in experiment
43% With potassium tert-butylate; In water; for 6h;pH 13;Inert atmosphere; Irradiation; General procedure: The following procedure is representative of all the photoinduced reactions. The reactions were carried out in a 50-mL three-neck round-bottomed flask equipped with a nitrogen inlet and magnetic stirrer. To 5 mL of degassed water (using a water vacuum pump), potassium t-butoxide (44.6 mg, 0.398 mmol) or KOH (33.4 mg, 0.596 mmol) was added. After total dissolution of the base, 2-naphthol (42.9 mg, 0.298 mmol) was added and the mixture stirred for 5 min, and then 4 (28.2 mg, 0.108 mmol) was added. The reaction mixture was irradiated for 360 min. Irradiation was conducted in a reactor equipped with two Philips HPI-T 400-W lamps (λ ≥ 350 nm, cooled with water) or with an LED lamp (LED Lustrous Colour Xnes lamp, λ= 400 ± 20 nm, 9.4 V, 1050 mA) (see Reactors section in the Supplementary Material). After that, the reaction was stopped by adding an excess of ammonium nitrate and 10 mL of water. The crude was then extracted with ethyl acetate; the organic layer was dried over Na2SO4, filtered, and vacuum-concentrated. Products were isolated using column chromatography (pentane/acetone 80/20). The halide ion concentration in the aqueous solution was determined by potentiometric titration. Dark reactions were carried out by covering the vessel with aluminium foil before degasification.
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