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Chemical Structure| 93102-05-7 Chemical Structure| 93102-05-7
Chemical Structure| 93102-05-7

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CAS No.: 93102-05-7

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Product Details of [ 93102-05-7 ]

CAS No. :93102-05-7
Formula : C13H23NOSi
M.W : 237.41
SMILES Code : C[Si](CN(COC)CC1=CC=CC=C1)(C)C
MDL No. :MFCD00674005
Boiling Point : No data available
InChI Key :RPZAAFUKDPKTKP-UHFFFAOYSA-N
Pubchem ID :353442

Safety of [ 93102-05-7 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H341-H227
Precautionary Statements:P501-P202-P210-P201-P264-P280-P302+P352-P370+P378-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235-P405

Calculated chemistry of [ 93102-05-7 ] Show Less

Physicochemical Properties

Num. heavy atoms 16
Num. arom. heavy atoms 6
Fraction Csp3 0.54
Num. rotatable bonds 6
Num. H-bond acceptors 2.0
Num. H-bond donors 0.0
Molar Refractivity 72.1
TPSA ?

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

12.47 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

3.18
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

3.54
Log Po/w (WLOGP)?

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

2.82
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.

2.81
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

1.29
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.73

Water Solubility

Log S (ESOL):?

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

-3.42
Solubility 0.0895 mg/ml ; 0.000377 mol/l
Class?

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

Soluble
Log S (Ali)?

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

-3.49
Solubility 0.0774 mg/ml ; 0.000326 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

-4.35
Solubility 0.0107 mg/ml ; 0.0000449 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

 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

 No
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

 No
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.

-5.23 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

 0.0
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

2.0 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)

 2.51

Application In Synthesis of [ 93102-05-7 ]

* 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 [ 93102-05-7 ]

[ 93102-05-7 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 93102-05-7 ]
  • [ 292638-85-8 ]
  • [ 17012-21-4 ]
YieldReaction ConditionsOperation in experiment
96% With trifluoroacetic acid; In dichloromethane; at 0 - 20℃; for 17h; A solution of B1_3 (22.06 g,92.7 mmol) and methyl acrylate (C2, 11.54 g, 139.0 mmol) inDCM(100 mL) was cooled to 0 C.Asolutionof trifluoroacetic acid (12.71 g, 111.2 mmol) in DCM (50 mL) was added slowly by drop to the reactionmixture. The solution was warmed to room temperature and stirred for 17 h. NaHCO 3 saturatedsolution (150 mL) was added to the solution and stirred until no gas was produced. The mixture waspartitioned between water and DCM. The organic phase was washed with brine, dried over Na2SO4and concentrated to give the title compound (19.53 g, 96%). 1H-NMR (CDCl3) 7.35-7.23 (m, 5H),3.69 (s, 3H), 3.64 (s, 2H), 3.12-2.99 (m, 1H), 2.98-2.87 (m, 1H), 2.79-2.69 (m, 1H), 2.69-2.57 (m, 1H),2.58±2.48 (m, 1H), 2.17±2.04 (m, 2H). MS (ESI, pos, ion): 219.9 [M+ H]+.
96.8% With trifluoroacetic acid; In dichloromethane; at 0 - 20℃; A solution of 3 (23.5g, 98.98mmol) and methyl acrylate (12.8g, 148.48mmol) in DCM (100 mL) was treated with TFA (13.5 g, 118.78 mmol) in DCM (50 mL) at 0C. The mixture was stirred at 0C for 0.5h, overnight at room temperature. The saturated aqueous NaHCO3 solution was added in the mixture, and it was stirred for 2h. The organic phase was washed with brine, dried with anhydrous Na2SO4, and concentrated in vacuo to give the compound 4 (21.01g, 96.8%).
1420 g With trifluoroacetic acid; In dichloromethane; at 0 - 20℃;Large scale; To a 250 mL multi-vial was added 1530.0 g (6.5 mol) of benzylmethoxymethyltrimethylsilylmethylamine,31.80 g (3.7 mol)Methyl acrylate and 38 mL of dichloromethane,A solution of 44.0 g (0.4 mol) of trifluoroacetic acid at a mass concentration of 10% was slowly added dropwise at 0 C,After completion of the dropwise addition, the mixture was stirred at room temperature overnight, and the mixture was concentrated under reduced pressure,The residueRespectively, washed with saturated sodium bicarbonate solution and saturated sodium chloride solution,Combined organic phase,The organic phase passes through anhydrous sulfuric acidSodium drying, filtration,The filtrate was concentrated under reduced pressure,To obtain 1420.0 g of crude 1-benzylpyrrolidine-3-carboxylate as a crude product 100%.
  • 2
  • [ 381-98-6 ]
  • [ 93102-05-7 ]
  • [ 186203-08-7 ]
  • 3
  • [ 41042-12-0 ]
  • [ 93102-05-7 ]
  • 3'-benzyl-1-n-propylspiro{indole-3,5'-[1,3]oxazolidin}-2(1H)-one [ No CAS ]
  • 4
  • [ 20026-96-4 ]
  • [ 93102-05-7 ]
  • [ 1229236-32-1 ]
YieldReaction ConditionsOperation in experiment
79% To a solution of <strong>[20026-96-4](4-chloro-phenyl)-propynoic acid ethyl ester</strong> (92.65 g, 444.1 mmol) in dichloromethane (425 mL) was added trifluoroacetic acid (3.4, 44.4 mmol). The reaction mixture was cooled with a water bath and a solution of N-(methoxymethyl)-N-(trimethylsilylmethyl)benzylamine (164.7 g, 666.1 mmol) in dichloromethane (325 mL) was added dropwise over a period of 1.5 h. It was stirred for 22 h at ambient temperature. Further N-(methoxymethyl)-N-(trimethylsilylmethyl)benzylamine (27.5 g, 111.0 mmol) in dichloromethane (50 mL) was added and stirring was continued for 2 h at ambient temperature. The solvent was distilled off and the residue was taken up in dioxane (950 mL). After addition of water (475 mL) and sodium hydroxide (32%, 114.3 mL, 1.23 mol), it was stirred for 67 h at ambient temperature. After concentration the residue was diluted with water (400 mL) and extracted with tert-butylmethylether (400 mL). The organic layers were washed with water (400 mL). The aqueous layers were combined, cooled to 5 C. and set to pH=1.5 with aqueous HCl (25%, 172). After stirring for 1 h at 5 C., the solid was filtered off and was washed with water (1400 mL) and ethanol (400 mL). Drying (50 C., 25 mbar) afforded the title compound (109.85 g, 79%) as an off-white solid. MS m/e: 312.2/314.1 [M-H]-.
79% b) l-Benzyl-4-(4-chloro-phenyl)-2,5-dihydro-lH-pyrrole-3-carboxylic acidTo a solution of <strong>[20026-96-4](4-chloro-phenyl)-propynoic acid ethyl ester</strong> (92.65 g, 444.1 mmol) in dichloromethane (425 mL) was added trifluoro acetic acid (3.4, 44.4 mmol). The reaction mixture was cooled with a water bath and a solution of N-(methoxymethyl)-N- (trimethylsilylmethyl)benzylamine (164.7 g, 666.1 mmol) in dichloromethane (325 mL) was added dropwise over a period of 1.5 h. It was stirred for 22 h at ambient temperature. Further N- (methoxymethyl)-N-(trimethylsilylmethyl)benzylamine (27.5 g, 111.0 mmol) indichloromethane (50 mL) was added and stirring was continued for 2 h at ambient temperature. The solvent was distilled off and the residue was taken up in dioxane (950 mL). After addition of water (475 mL) and sodium hydroxide (32%, 114.3 mL, 1.23 mol), it was stirred for 67 h at ambient temperature. After concentration the residue was dilluted with water (400 mL) and extracted with tert-butylmethylether (400 mL). The organic layers were washed with water (400 mL). The aqueous layers were combined, cooled to 5 C and set to pH=1.5 with aqueous HC1 (25 %, 172). After stirring for 1 h at 5 C, the solid was filtered off and was washed with water (1400 mL) and ethanol (400 mL). Drying (50 C, 25 mbar) afforded the title compound (109.85 g, 79%) as an off-white solid. MS m/e: 312.2/314.1 [M-H]
60% b) 1-Benzyl-4-(4-chloro-phenyl)-2,5-dihydro-1H-pyrrole-3-carboxylic acid (IIa) At r.t., a solution of N-(methoxymethyl)-N-(phenylmethyl)-N-(trimethylsilyl)methyl amine (116.8 g, 0.49 mol) in CH2Cl2 (260 ml) was added dropwise over 90 min to a stirred solution of <strong>[20026-96-4](4-chloro-phenyl)-propynoic acid ethyl ester</strong> (72.0 g, 0.34 mol) and trifluoroacetic acid (2.5 ml, 0.03 mol) in CH2Cl2 (350 ml). The reaction mixture was stirred at 25 C. overnight and afterwards evaporated to dryness. The residue was dissolved in dioxane (0.8 l); an aqueous solution of NaOH (91.0 ml, 1.02 mol, 3 eq.) was added, and the resulting emulsion was stirred at r.t. for 48 h. The low boiling organic solvent was removed under vacuum, water (0.9 l) was added, and the aqueous layer was separated and washed with TBME (1 l). The aqueous layer was then acidified to a pH value of 2.5 by addition of 25% HCl. The resulting suspension was stirred overnight; the white precipitate was filtered off, washed with water and ethanol and dried under high vacuum to yield 62.0 g (60%) of IIa as a white solid. ES-MS m/e: 312.4 (M-H+).
  • 5
  • [ 3883-39-4 ]
  • [ 93102-05-7 ]
  • [ 1257521-42-8 ]
YieldReaction ConditionsOperation in experiment
35% With trifluoroacetic acid; In dichloromethane; at 0 - 20℃; for 2.0h; Step 2; To a stirred solution of <strong>[3883-39-4]5-methyl-2-vinylpyridine</strong> (600 mg, 1.87 mmol) in dry CH2CI2 (6 mL) was added N-benzyl-1-methoxy-N- ((trimethylsilyl)methyl)methanamine (1.42 g, 6.0 mmol) and TFA (570 mg, 5.0 mmol) at 00C. The mixture was stirred at rt for 2 TLC showed the disappearance of starting material. The mixture was quenched with satd aq NaHCO3 (15 mL) and extracted with EtOAc (30 mL x 3). The combined organic layers were washed with water (40 mL) and brine (50 mL), dried over Na2SO4 and concentrated. The residue was purified by chromatography column on silica cartridge eluted with PE/EA=5:1 to afford 2-(1-benzyl-pyrrolidin-3-yl)-5-methyl-pyridine (450 mg, 35%) as a yellow oil
  • 6
  • [ 399-25-7 ]
  • [ 93102-05-7 ]
  • (trans)-1-benzyl-3-(2-fluoro-phenyl)-4-nitro-pyrroIidine [ No CAS ]
  • 7
  • [ 1192-16-1 ]
  • [ 93102-05-7 ]
  • 5-benzylhexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide [ No CAS ]
  • 8
  • [ 27741-65-7 ]
  • [ 93102-05-7 ]
  • ethyl 6-benzyl-6-azaspiro[3.4]octane-8-carboxylate [ No CAS ]
  • 9
  • [ 1221819-46-0 ]
  • [ 93102-05-7 ]
  • 6-benzyl-8-(phenylsulfonyl)-2-oxa-6-azaspiro[3.4]octane [ No CAS ]
  • 10
  • [ 60518-41-4 ]
  • [ 93102-05-7 ]
  • 2-benzyl-9-chloro-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline [ No CAS ]
  • 11
  • [ 1192-16-1 ]
  • [ 93102-05-7 ]
  • C13H17NO2S [ No CAS ]
 

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