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Chemical Structure| 602-09-5 Chemical Structure| 602-09-5

Structure of 602-09-5

Chemical Structure| 602-09-5

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CAS No.: 602-09-5

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4.5 *For Research Use Only !

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Product Details of [ 602-09-5 ]

CAS No. :602-09-5
Formula : C20H14O2
M.W : 286.32
SMILES Code : OC1=CC=C2C=CC=CC2=C1C3=C4C=CC=CC4=CC=C3O
MDL No. :MFCD00004068
InChI Key :PPTXVXKCQZKFBN-UHFFFAOYSA-N
Pubchem ID :11762

Safety of [ 602-09-5 ]

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

Computational Chemistry of [ 602-09-5 ] Show Less

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 ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

40.46 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.98
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

5.34
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

5.07
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

4.02
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

4.6
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

4.4

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-5.59
Solubility 0.000743 mg/ml ; 0.00000259 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-5.94
Solubility 0.000327 mg/ml ; 0.00000114 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-7.11
Solubility 0.0000222 mg/ml ; 0.0000000776 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Poorly soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 Yes
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 Yes
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-4.26 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.97

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   1~12

  • 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.
  • 11
  • [ 30309-80-9 ]
  • [ 602-09-5 ]
  • [ 18531-94-7 ]
  • [ 18531-99-2 ]
  • (S)-2'-hydroxy-[1,1'-binaphthalen]-2-yl di-o-tolylphosphinate [ No CAS ]
  • 12
  • [ 30309-80-9 ]
  • [ 602-09-5 ]
  • [ 18531-99-2 ]
  • (R)-2'-hydroxy-[1,1'-binaphthalen]-2-yl di-o-tolylphosphinate [ No CAS ]
 

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