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[ CAS No. 10465-81-3 ] {[proInfo.proName]}

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Chemical Structure| 10465-81-3
Chemical Structure| 10465-81-3
Structure of 10465-81-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 10465-81-3 ]

CAS No. :10465-81-3 MDL No. :MFCD00010111
Formula : C12H20N4O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 252.31 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 10465-81-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.23
TPSA : 65.34 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.99
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 1.89
Log Po/w (MLOGP) : 2.43
Log Po/w (SILICOS-IT) : 1.47
Consensus Log Po/w : 2.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 1.23 mg/ml ; 0.00487 mol/l
Class : Soluble
Log S (Ali) : -2.85
Solubility : 0.354 mg/ml ; 0.0014 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.33
Solubility : 11.9 mg/ml ; 0.047 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.69

Safety of [ 10465-81-3 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:1325
Hazard Statements:H315-H319-H228 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 10465-81-3 ]

* 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 [ 10465-81-3 ]

[ 10465-81-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 10465-81-3 ]
  • [ 24985-85-1 ]
  • [ 175136-30-8 ]
  • [ 412007-74-0 ]
YieldReaction ConditionsOperation in experiment
With triphenylphosphine; In tetrahydrofuran; hexane; ethyl acetate; Example 220 Ethyl 5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indole-2-carboxylate A solution of ethyl 5(hydroxy)-1H-indole-2-carboxylate (991 mg, 4.83 mmol) and 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanol (1.06 g, 4.83 mmol) in tetrahydrofuran (30 +5 mL rinse) was added to a stirred mixture of triphenylphosphine (1.3 g, 4.9 mmol) and 1,1'-(azodicarbonyl)dipiperidine (1.2 g, 4.9 mmol) in tetrahydrofuran (10 mL). The reaction was stirred for 48 h and then diluted with ethyl acetate (200 mL). This solution was washed successively with water, 10% hydrochloric acid, and brine, dried over anhydrous magnesium sulfate, and concentrated in vacuo. Flash chromatography of the residue over silica gel using 25% ethyl acetate/hexane gave 1.04 g (53%) of the desired product. The product had: 1H NMR (300 MHz, acetone-D6) 10.40-10.55 (br s, 1 H), 7.89-7.95 (m, 2 H), 7.38-7.49 (m, 4 H), 7.19 (d, 1 H), 7.06-7.09 (m, 1 H), 6.95 (dd, 1 H), 4.30-4.40 (m, 4 H), 3.20 (t, 2 H), 2.51 (s, 3 H), 1.35 (t, 3 H); mass spectrometry gave MH+=407.1 (calc'd exact mass for C23H22N2O3S=406.14). The following compounds were prepared according to the method of Example 220:
  • 2
  • [ 13220-33-2 ]
  • [ 295320-15-9 ]
  • [ 998-40-3 ]
  • [ 10465-81-3 ]
  • [ 295320-23-9 ]
YieldReaction ConditionsOperation in experiment
56% In tetrahydrofuran; dichloromethane; A. 2-(4-Fluorophenyl)-1-[4-(1-methylpyrrolidin-3-yloxy)benzyl]-6-(phenylmethoxy)-1,2,3,4-tetrahydroisoquinoline To a solution of 2-(4-fluorophenyl)-1-(4-hydroxybenzyl)-6-(phenylmethoxy)-1,2,3,4-tetrahydroisoquinoline (0.450 g, 1.02 mmol) in THF (5 ml) was added <strong>[13220-33-2]1-methyl-3-pyrrolidinol</strong> (0.22 ml, 2.04 mmol), tri-n-butyl-phosphine (0.5 ml, 2.04 mmol) and 1,1' azodicarbonyl dipiperidine (0.5 g, 2.04 mmol) respectively. Dichloromethane (4 ml) was added and the reaction was allowed to stir overnight. The reaction was diluted with aqueous sodium bicarbonate and extracted with ethyl acetate. The organic layer was dried with MgSO4, filtered and concentrated. The product was purified by radial chromatography (100percent CH2Cl2, then CH2Cl2/MeOH, 95:5) to yield the title compound (0.30 g, 56percent yield): ES-MS (m/z) 523 [M+H]+.
56% In tetrahydrofuran; dichloromethane; A. 2-(4-Fluorophenyl)-1-[4-(1-methylpyrrolidin-3-yloxy)benzyl]-6-(phenylmethoxy)-1,2,3,4-tetrahydroisoquinoline To a solution of 2-(4-fluorophenyl)-1-(4-hydroxybenzyl)-6-(phenylmethoxy)-1,2,3,4-tetrahydroisoquinoline (0.450 g, 1.02 mmol) in THF (5 ml) was added <strong>[13220-33-2]1-methyl-3-pyrrolidinol</strong> (0.22 ml, 2.04 mmol), tri-n-butyl-phosphine (0.5 ml, 2.04 mmol) and 1,1'azodicarbonyl dipiperidine (0.5 g, 2.04 mmol) respectively. Dichloromethane (4 ml) was added and the reaction was allowed to stir overnight. The reaction was diluted with aqueous sodium bicarbonate and extracted with ethyl acetate. The organic layer was dried with MgSO4, filtered and concentrated. The product was purified by radial chromatography (100percent CH2Cl2, then CH2Cl2/MeOH, 95:5) to yield the title compound (0.30 g, 56percent yield): ES-MS (m/z) 523 [M+H]+.
  • 3
  • [ 7583-53-1 ]
  • ethereal hydrogen chloride [ No CAS ]
  • [ 10465-81-3 ]
  • [ 193001-59-1 ]
  • [ 205193-45-9 ]
YieldReaction ConditionsOperation in experiment
33% With tributylphosphine; In dichloromethane; acetone; Alternatively the racemate may be made as follows: 1,1'-(Azodicarbonyl)dipiperidine (560 mg, 2.2 mmol) was added in portions to a mixture of 4-(4-chloro-2-fluoroanilino)-7-hydroxy-6-methoxyquinazoline (240 mg, 0.75 mmol), (prepared as described for the starting material in Example 2), 1-methyl-3-piperidinemethanol (115 mg, 0.89 mmol) and tributylphosphine (440 mg, 2.2 mmol) in methylene chloride (10 ml). The mixture was stirred for 18 hours, diluted with ether and the resulting precipitate was removed by filtration. The volatiles were removed from the filtrate by evaporation, and the residue was dissolved in acetone and ethereal hydrogen chloride (1.5 ml of a 1M solution, 1.5 mmol) was added. The precipitated product was collected by filtration and purified by column chromatography eluding with methylene chloride/methanol/aqueous ammonia (75/8/1). The purified solid product was triturated with ether collected by filtration and dried to give 4-(4chloro-2-fluoroanilino)-6-methoxy-7-(1-methylpiperidin-3-ylmethoxy)quinazoline (105 mg, 33percent). m.p. 211-212° C.; 1H NMR Spectrum: (DMSOd6) 1.08(m, 1H); 1.50(m, 1H); 1.78(m, 4H); 2.08(m, 1H); 2.16(m, 3H); 2.62(m, 1H); 2.82(m, 1H); 3.95(s, 3H); 4.00(d, 2H); 7.18(s, 1H); 7.32(m, 1H); 7.52(dd, 1H); 7.58(t, 1H); 7.79(s, 1H); 8.35(s, 1H); 9.52(s, 1H); MS-ESI: 431 [MH]+; Elemental analysis: Found C, 59.9; H, 5.5; N, 12.9; C22H24N4O2ClF 0.5H2O Requires C, 60.0; H, 5.7; N, 12.7percent.
  • 4
  • [ 182319-85-3 ]
  • [ 279255-90-2 ]
  • [ 10465-81-3 ]
  • [ 279255-91-3 ]
YieldReaction ConditionsOperation in experiment
With tributylphosphine; In benzene; Step 4 To an ice-cooled mixture of 2(R)-(4-methoxybenzenesulfonylamino)-3-methylbutyric acid benzyl ester (5 g, 13.25 mmol) [prepared as described in Example 2 above], N-tert-butoxycarbonyl-5-indole methanol (3.8 g, 14.6 mmol) and tributylphosphine (3.6 mL, 14.6 mmol) in dry benzene (60 mL) was added [1,1'-azodicarbonyl]dipiperidine (3.68 g, 14.6 mmol). The reaction mixture was stirred overnight at room temperature and then chromatographed on a silica gel column eluding with (5-10%) ethyl acetate/hexanes to give of 2(R)-[(N-tert-butoxy-carbonylindol-5-ylmethyl)-(4-methoxybenzenesulfonyl)amino]-3-methylbutyric acid benzyl ester (6.5 g) as a white foamy semi-solid.
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