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Chemical Structure| 101-81-5 Chemical Structure| 101-81-5
Chemical Structure| 101-81-5

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CAS No.: 101-81-5

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4.5 *For Research Use Only !

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Product Details of [ 101-81-5 ]

CAS No. :101-81-5
Formula : C13H12
M.W : 168.23
SMILES Code : C1(CC2=CC=CC=C2)=CC=CC=C1
MDL No. :MFCD00004781
InChI Key :CZZYITDELCSZES-UHFFFAOYSA-N
Pubchem ID :7580

Safety of [ 101-81-5 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H302-H361-H372-H410
Precautionary Statements:P201-P264-P280-P301+P330+P331-P312
Class:9
UN#:3077
Packing Group:Ⅲ

Calculated chemistry of [ 101-81-5 ] Show Less

Physicochemical Properties

Num. heavy atoms 13
Num. arom. heavy atoms 12
Fraction Csp3 0.08
Num. rotatable bonds 2
Num. H-bond acceptors 0.0
Num. H-bond donors 0.0
Molar Refractivity 55.9
TPSA ?

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

0.0 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.42
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

4.14
Log Po/w (WLOGP)?

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

3.28
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.

5.06
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

3.95
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.77

Water Solubility

Log S (ESOL):?

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

-4.04
Solubility 0.0153 mg/ml ; 0.0000907 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.

-3.85
Solubility 0.0239 mg/ml ; 0.000142 mol/l
Class?

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

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

-5.31
Solubility 0.000822 mg/ml ; 0.00000489 mol/l
Class?

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

Moderately soluble

Pharmacokinetics

GI absorption?

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

 Low
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

 Yes
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

 No
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.

-4.39 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

 1.0
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

 2.0
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<2.0
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)

 1.13

Application In Synthesis [ 101-81-5 ]

* 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 [ 101-81-5 ]

[ 101-81-5 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 90-99-3 ]
  • [ 75-05-8 ]
  • [ 91-01-0 ]
  • [ 2286-54-6 ]
  • [ 101-81-5 ]
  • [ 5267-35-6 ]
  • [ 632-50-8 ]
  • 2
  • (S)-3-(diphenylmethylamino)butanol [ No CAS ]
  • [ 101-81-5 ]
  • [ 61477-39-2 ]
  • 3
  • [ 704-38-1 ]
  • [ 101-81-5 ]
  • 2,2-Diphenyl-1,1-di-thiophen-2-yl-ethanol [ No CAS ]
  • 4
  • polystyrene [ No CAS ]
  • [ 768-56-9 ]
  • [ 101-81-5 ]
  • [ 4265-25-2 ]
  • [ 65-85-0 ]
  • 6
  • [ 101-81-5 ]
  • <(2Z,4E)-2,4-hexadiene>Fe(CO3) complex [ No CAS ]
  • [ 2195-47-3 ]
  • 7
  • [ 1019-85-8 ]
  • [ 101-81-5 ]
  • [ 1413429-89-6 ]
YieldReaction ConditionsOperation in experiment
62% With tert.-butylhydroperoxide; iodine; In neat (no solvent); at 100℃; for 8h; General procedure: All reactions were performed on a 0.50mmol scale relative to azoles. The benzotriazole(1a) (0.50 mmol), toluene (2a) (1.50 mmol), I2 (0.050 mmol) and TBHP (2 eq) weretaken in a round bottom flask equipped with stirrer. The resulting mixture was stirred for8 h at 100 oC. After cooling to room temperature, to the reaction mixture was addedwater (2 mL), and extracted with ester (3×10 mL). The combined organic phases werewashed with brine (2×5 mL), dried over anhydrous MgSO4 and concentrated in vacuo.The residue was subjected to flash column chromatography with hexanes/EtOAc (10/1)as eluent to obtain the desired 3aa a light yellow solid( 90% yield). The identity andpurity of the products was confirmed by 1H and 13C NMR spectroscopic analysis.
  • 8
  • [ 101-81-5 ]
  • [ 1447669-03-5 ]
  • 10
  • [ 611-94-9 ]
  • [ 101-81-5 ]
  • [ 70592-05-1 ]
YieldReaction ConditionsOperation in experiment
80% With n-butyllithium; In tetrahydrofuran; at -20℃; for 3h;Inert atmosphere; Diphenylmethane (12 mmol, 2.02 g)Dissolved in 50ml of tetrahydrofuran, minus 20 ,Under nitrogen, 2.5 M n-butyllithium (10 mmol, 4 ml) was added dropwise,4-Methoxybenzophenone (12 mmol, 3.03 g)Warmed to room temperature, stirred for 3 hours,Quenched with water, extracted with methylene chloride,Unscrew the solvent, add toluene,P-toluenesulfonic acid (1.8 mmol, 0.342 g),Reflux for 6 hours,Cool at room temperature, washed with 5% sodium bicarbonate twice, anhydrous magnesium sulfate dare to spin out the solvent to give a yellow crude product,Recrystallization gave white solid product Compound A, 80%.
74% The diphenylmethane 4’ (3 g, 18 mmol) and the THF (20 mL) were added into the 100 mL flask. Replacing the gas in the flask 3 times under argon atmosphere, and the n-BuLi (7.5 mL, 18 mmol) was added at 0 oC dropwise, and the solution was stirred for 1 h. After that, the mixture was added into the 4-methoxylbenzophenone 5’ (3.4 g, 16 mmol) solution of THF (30 mL) at 0 oC. The solution was stirred at 30 oC for 6 h after 15 min. The mixture was poured into the solution of NH4Cl and was extracted with EA. The organic layer was washed with NaCl saturated aqueous solution, and dried with anhydrous sodium sulfate. The residue was evaporated and was added into the p-toluene sulfonic acid (0.69 g, 4 mmol) solution of toluene (120 mL). The solution was stirred at 120 oC for 6 h. The mixture was washed with saturated NaCl aqueous solution, dried, concentrated and purified by column chromatography on silica gel (SiO2, PE : DCM = 10:1, V/V) to give white solid (4.29 g, 74.0%). 1H NMR (400 MHz, CDCl3, ppm): δ = 7.10 - 6.98 (m, 15 H), 6.93 (d, J = 8.8 Hz, 2 H), 6.60 (d, J = 8.8 Hz, 2 H), 3.65 (s, 3 H).
5.93 g (1) Under a nitrogen atmosphere,In SchlenkTube added dibenzyl burn(3.16 g, 20 mmol) and 80 mL of dry tetrahydrofuran. 2.2 M n-butyllithium in hexane (9. lmL, 20 mmo 1) was added dropwise at 0 C and the reaction was carried out at 0 C for 0.5 h.4-methoxybenzoylbenzene (3.40 g, 16 mmol) was added and the temperature was allowed to warm to room temperature and stirring was continued for 6 hours. After completion of the reaction, the reaction was quenched by the addition of saturated aqueous ammonium chloride solution, extracted with dichloromethane, the organic phase was collected, dried over anhydrous Na2S04,The solvent was evaporated to give the crude product as an intermediate. The intermediate was dissolved in 80 mL of dry toluene in a 250 mL round bottom flask,A catalytic amount of hydrated p-toluenesulfonic acid was added(570 mg, 3.0 mmol) and refluxed for 12 hours. After completion of the reaction, the mixture was cooled to room temperature, and the toluene solution was washed with 10 wt% aqueous NaHC03 solution. The organic phase was collected, the organic phase was collected, dried over anhydrous Na2S04, and the product was chromatographed on silica gel using petroleum ether as eluant. And the residue was dried in vacuo to give a white solid (5.93 g, yield 90.1%). The structure was characterized by Guru NMR. It was confirmed that the white solid was Compound 1,
 

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