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Chemical Structure| 6298-96-0 Chemical Structure| 6298-96-0
Chemical Structure| 6298-96-0

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CAS No.: 6298-96-0

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Product Details of [ 6298-96-0 ]

CAS No. :6298-96-0
Formula : C9H13NO
M.W : 151.21
SMILES Code : COC1=CC=C(C=C1)C(C)N
MDL No. :MFCD00044523
Boiling Point : No data available
InChI Key :JTDGKQNNPKXKII-UHFFFAOYSA-N
Pubchem ID :238181

Safety of [ 6298-96-0 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H314
Precautionary Statements:P280-P305+P351+P338-P310
Class:8
UN#:2735
Packing Group:Ⅲ

Calculated chemistry of [ 6298-96-0 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 6
Fraction Csp3 0.33
Num. rotatable bonds 2
Num. H-bond acceptors 2.0
Num. H-bond donors 1.0
Molar Refractivity 45.41
TPSA ?

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

35.25 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.99
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

1.55
Log Po/w (WLOGP)?

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

1.39
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.

1.53
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

1.6
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.61

Water Solubility

Log S (ESOL):?

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

-2.03
Solubility 1.43 mg/ml ; 0.00943 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.

-1.9
Solubility 1.9 mg/ml ; 0.0126 mol/l
Class?

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

Very 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

-2.58
Solubility 0.394 mg/ml ; 0.00261 mol/l
Class?

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

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

 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

 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.

-6.12 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)

 1.34

Application In Synthesis of [ 6298-96-0 ]

* 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 [ 6298-96-0 ]

[ 6298-96-0 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 6298-96-0 ]
  • [ 134855-87-1 ]
  • 2
  • [ 6298-96-0 ]
  • [ 191805-29-5 ]
  • tert-butyl 1-(((R)-1-(4-methoxyphenyl)ethyl)amino)-8-azaspiro[4.5]decane-8-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
66% To a solution of /er/-butyl l-oxo-8-azaspiro[4.5]decane-8-carboxylate (2.0 g, 7.9 mmol) in THF (l5mL) was added (/?)- 1 -(4-mcthoxyphcnyl)cthanaminc (1.79 g, 11.9 mmol) and Ti(OEt)4 (2 mL) at RT under N2, then stirred at 85C for l 8h. The mixture was concentrated in vacuo, then MeOH (10 mL) was added at RT, followed by the slow addition of LiBH4 (0.33 g, 15.8 mmol). The mixture was stirred at RT for 2h. The reaction was then quenched with H20 (5 mL) and extracted with EtOAc (l5mL x 3). The organic layer was separated and washed with brine, dried over Na2S04, filtered, and concentrated under reduced pressure to give the title compound as a colorless oil (2.0 g, 66%).MS (ES+) C23H36N203 requires: 388, found: 389 [M+H]+.
431 mg With sodium cyanoborohydride; In 1,2-dichloro-ethane; at 20℃; for 16h; To a solution of tert-butyl l-oxo-8-azaspiro[4.5]decane-8-carboxylate (1.15 g, 4.54 mmol), and (R)-l-(4-methoxyphenyl)ethanamine (961 mg, 6.36 mmol) in DCE (3 mL) was added sodium cyanoborohydride in portions and stirred for 16 h at RT. The mixture was diluted with saturated aqueous sodium bicarbonate solution (5 mL) and extracted with EtOAc (3 x 10 mL). The combined organic phases were washed with brine and concentrated. The resulting residue containing a 9: 1 mixture of diastereomers was purified by silica chromatography (0 to 20% gradient of EtO Ac/heptane) to give fer?-butyl l-(((R)-l-(4-methoxyphenyl)ethyl)amino)-8- azaspiro[4.5]decane-8-carboxylate (major diastereomer; 431 mg, 1.11 mmol) pure. 1H NMR (400 MHz, DMSO-t/6) delta ppm 7.18-7.24 (m, 2 H), 6.81-6.86 (m, 2 H), 3.76 (d, J=13.64 Hz, 1 H), 3.72 (s, 3 H), 3.64-3.70 (m, 2 H), 2.65-2.92 (m, 2 H), 2.05-2.14 (m, 1 H), 1.80-1.91 (m, 1 H), 1.65-1.75 (m, 1 H), 1.42-1.60 (m, 4 H), 1.40 (s, 9 H), 1.28-1.35 (m, 1 H), 1.20 (d, J=6.57 Hz, 3 H), 1.09- 1.17 (m, 2 H), 0.80 (d, J=11.37 Hz, 1 H). MS m/z 389.6 (M+H)+.
431 mg With sodium cyanoborohydride; In 1,2-dichloro-ethane; at 20℃; for 16h; To a solution of tert-butyl 1-oxo-8-azaspiro[4.5] decane-8-carboxylate (1.15 g, 4.54 mmol), and (R)-1-(4- methoxyphenyl)ethanamine (961 mg, 6.36 mmol) in DCE (3 mE) was added sodium cyanoborohydride in portions and stirred for 16 hat RT. The mixture was diluted with saturated aqueous sodium bicarbonate solution (5 mE) and extracted with EtOAc (3x10 mE). The combined organic phases were washed with brine and concentrated. The resulting residue containing a 9: 1 mixture of diastereomers was purified by silica chromatography (0 to 20% gradient of EtOAc/heptane) to give tert-butyl 1 -(((R)- 1 -(4-methoxyphenyl)ethyl) amino)-8-azaspiro[4. 5] decane-8-carboxylate (major diastereomer; 431 mg, 1.11 mmol) pure. ?H NMR (400 MHz, DMSO-d5) oe ppm 7.18-7.24 (m, 2H), 6.81-6.86 (m, 2H), 3.76 (d, J=13.64 Hz, 1H), 3.72 (s, 3H), 3.64-3.70 (m, 2H),2.65-2.92 (m, 2H), 2.05-2.14 (m, 1H), 1.80-1.91 (m, 1H),1.65-1.75 (m, 1H), 1.42-1.60 (m, 4H), 1.40 (s, 9H), 1.28-1.35 (m, 1H), 1.20 (d, J=6.57 Hz, 3H), 1.09-1.17 (m, 2H), 0.80 (d, J=11.37 Hz, 1H). MS mlz 389.6 (M+H).
  • 3
  • [ 6298-96-0 ]
  • [ 191805-29-5 ]
  • N-((R)-1-(4-methoxyphenyl)ethyl)-8-azaspiro[4.5]decan-1-amine [ No CAS ]
  • 4
  • [ 5926-51-2 ]
  • [ 6298-96-0 ]
  • N-(1-(4-methoxyphenyl))ethylbromomaleimide [ No CAS ]
YieldReaction ConditionsOperation in experiment
43.5% Bromo maleic anhydride 0.6mmol weighed into three neck round bottom flask with 5mL acetone and dissolved, and 0.9mmol of (R) - (+) - 1- (4- methoxyphenoxy) ethylamine was dissolved in acetone 5ml constant voltage dropping funnel was slowly dropped three-necked flask, with magnetic stirring, at room temperature IH after the reaction, the acetone solvent was removed by rotary evaporation, 6ml use of toluene as a solvent, 0.012g of anhydrous sodium acetate were added to the reaction system, 0.2ml triethylamine, 0.018 g of hydroquinone, 115 deg.] C was slowly warmed to reflux for 2.5h, the reaction is tracked by thin layer chromatography on silica gel.After the reaction was cooled to room temperature, the solvent was removed by rotary evaporation, to obtain a concentrate, the concentrate was subjected to silica gel column chromatography (eluent: VPetroleum ether: VEthyl acetate= 12: 1), and collecting the target fluid, the rotation solvent in vacuo to give the desired product.Yield 43.5percent.
  • 5
  • [ 6298-96-0 ]
  • [ 191805-29-5 ]
  • (R)-tert-butyl 1-((R)-1-(4-methoxyphenyl)ethylamino)-8-azaspiro[4.5]decane-8-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
66% (R)-tert-butyl 1-((R)-1-(4-methoxyphenyl)ethylamino)-8-azaspiro [4.5]decane-8-carboxylate To a solution of <strong>[191805-29-5]tert-butyl 1-oxo-8-azaspiro[4.5]decane-8-carboxylate</strong> (2.0 g, 7.9 mmol) in THF (15 mL) was added (R)-1-(4-methoxyphenyl)ethanamine (1.79 g, 11.9 mmol) and Ti(OEt)4 (2 mL) at RT under N2, then stirred at 85 C. for 18 h. Concentrated in vacuo and added MeOH (10 mL) at RT, LiBH4 (0.33 g, 15.8 mmol) was added at RT slowly, then stirred at RT for 2 h. Quenched with H2O (5 mL) and extracted with EtOAc (15 mL*3). The organic layer was separated and washed with brine, dried over Na2SO4, filtered, and concentrated under reduced pressure to give (R)-tert-butyl 1-((R)-1-(4-methoxyphenyl)ethylamino)-8-azaspiro[4.5]decane-8-carboxylate as a colorless oil (2.0 g, 66%). MS (ES+) C23H36N2O3 requires: 388, found: 389 [M+H]+.
  • 6
  • [ 6298-96-0 ]
  • [ 191805-29-5 ]
  • tert-butyl 1-(((R)-1-(4-methoxyphenyl)ethyl)amino)-8-azaspiro[4.5]decane-8-carboxylate [ No CAS ]
  • tert-butyl 1-(((S)-1-(4-methoxyphenyl)ethyl)amino)-8-azaspiro[4.5]decane-8-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
431 mg With sodium cyanoborohydride; In 1,2-dichloro-ethane; at 20℃; for 16h; Step a: To a solution of teri-butyl l-oxo-8-azaspiro[4.5]decane-8- carboxylate (1.15 g, 4.54 mmol), and (R)-l-(4-methoxyphenyl)ethanamine (961 mg, 6.36 mmol) in DCE (3 mL) was added sodium cyanoborohydride in portions and stirred for 16 h at RT. The mixture was diluted with sat. aq. NaHCCb solution (5 mL) and extracted with EtOAc (3 x 10 mL). The combined organic phases were washed with brine and concentrated under reduced pressure. The resulting residue containing a 9: 1 mixture of diastereomers was purified by silica chromatography (0-20 % EtOAc/heptane) to give teri-butyl l-(((R)- l-(4- methoxyphenyl)ethyl)amino)-8-azaspiro[4.5]decane-8-carboxylate (major diastereomer; 431 mg). NMR (400 MHz, DMSO-cfc) delta ppm 7.18-7.24 (m, 2 H), 6.81-6.86 (m, 2 H), 3.76 (d, / = 13.64 Hz, 1 H), 3.72 (s, 3 H), 3.64-3.70 (m, 2 H), 2.65-2.92 (m, 2 H), 2.05-2.14 (m, 1 H), 1.80-1.91 (m, 1 H), 1.65-1.75 (m, 1 H), 1.42-1.60 (m, 4 H), 1.40 (s, 9 H), 1.28-1.35 (m, 1 H), 1.20 (d, / = 6.6 Hz, 3 H), 1.09-1.17 (m, 2 H), 0.80 (d, " = 11.4 Hz, 1 H). MS m/z 389.6 (M+H)+.
  • 7
  • [ 85279-30-7 ]
  • [ 6298-96-0 ]
  • C17H22N2O [ No CAS ]
  • (S)-1-(4-methoxyphenyl)-N-((S)-1-(3-methylpyridin-2-yl)ethyl)ethanamine [ No CAS ]
  • 8
  • [ 85279-30-7 ]
  • [ 6298-96-0 ]
  • (S)-1-(4-methoxyphenyl)-N-((S)-1-(3-methylpyridin-2-yl)ethyl)ethanamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium tris(acetoxy)borohydride; In dichloromethane; at 20℃; for 24h; To a 250 mL RBF was added (S)-1-(4-methoxyphenyl)ethanamine (6.39 g, 42.3 mmol), 1-(3- methylpyridin-2-yl)ethanone (6 g, 44.4 mmol), DCM (Volume: 106 ml) and STAB-H (17.92 g, 85 mmol) at rt and the reaction was stirred for 24h. The reaction was quenched by the addition of 1N NaOH until a pH of 8 was achieved. The phases were separated and the organic layer was treated with 1N NaOH until pH 11 was observed. The DCM layer was dried with MgSO4 filtered and concentrated to an oily residue. The residue was purified via combiflash to separate the diastereomers (~4:1 by crude NMR, 80g column 10-30% gradient over 40 min). 1H NMR (400 MHz, CDCl3): delta= 8.45 (d, J= 4.8 Hz, 1H), 7.34 (d, J= 7.6 Hz, 1H), 7.13 (d, J= 8.5 Hz, 2H), 7.04 (dd, J= 7.8, 4.6 Hz, 1H), 6.82 (d, J= 9.2 Hz, 2H), 3.79 (s, 3H), 3.74 (q, J= 6.0 Hz, 1H), 3.27 (q, J= 5.9 Hz, 1H), 1.24 (d, J= 6.3 Hz, 3H), 1.20 (d, J= 6.3 Hz, 3H); LC/MS 75% MeOH in H2O over 3 minutes, rt = 0.480 at 254 nM, MS (+) 271.2
  • 9
  • [ 6298-96-0 ]
  • [ 191805-29-5 ]
  • (R)-N-((R)-1-(4-methoxyphenyl)ethyl)-8-azaspiro[4.5]decan-1-amine [ No CAS ]
 

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