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Chemical Structure| 13156-04-2 Chemical Structure| 13156-04-2

Structure of 13156-04-2

Chemical Structure| 13156-04-2

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CAS No.: 13156-04-2

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Product Details of [ 13156-04-2 ]

CAS No. :13156-04-2
Formula : C7H15NO
M.W : 129.20
SMILES Code : CC(C)(C)N1CC(O)C1
MDL No. :MFCD02323245
InChI Key :SSQMTFZAUDZFTK-UHFFFAOYSA-N
Pubchem ID :287986

Safety of [ 13156-04-2 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H228
Precautionary Statements:P210-P403+P235
Class:4.1
UN#:1325
Packing Group:Ⅲ

Computational Chemistry of [ 13156-04-2 ] Show Less

Physicochemical Properties

Num. heavy atoms 9
Num. arom. heavy atoms 0
Fraction Csp3 1.0
Num. rotatable bonds 1
Num. H-bond acceptors 2.0
Num. H-bond donors 1.0
Molar Refractivity 41.66
TPSA ?

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

23.47 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.01
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

0.4
Log Po/w (WLOGP)?

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

0.08
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.

0.57
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

0.5
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.71

Water Solubility

Log S (ESOL):?

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

-0.83
Solubility 19.2 mg/ml ; 0.149 mol/l
Class?

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

Very soluble
Log S (Ali)?

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

-0.46
Solubility 44.9 mg/ml ; 0.347 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

-0.41
Solubility 49.9 mg/ml ; 0.386 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

 No
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

 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.

-6.8 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)

 1.0

Application In Synthesis of [ 13156-04-2 ]

* 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 [ 13156-04-2 ]

[ 13156-04-2 ] Synthesis Path-Downstream   1~23

  • 1
  • [ 13156-04-2 ]
  • [ 17027-01-9 ]
  • 2
  • [ 13156-04-2 ]
  • [ 75-66-1 ]
  • [ 22741-56-6 ]
  • 3
  • [ 13156-04-2 ]
  • [ 75-64-9 ]
  • [ 15046-09-0 ]
  • 4
  • [ 13156-04-2 ]
  • [ 109-89-7 ]
  • [ 22741-53-3 ]
  • 5
  • [ 13156-04-2 ]
  • [ 106-41-2 ]
  • 3-(4-Bromophenoxy)-1-(tert-butylamino)-2-propanol [ No CAS ]
  • 6
  • [ 111043-41-5 ]
  • [ 13156-04-2 ]
  • 7
  • [ 28659-12-3 ]
  • [ 75-64-9 ]
  • [ 13156-04-2 ]
  • 9
  • [ 13080-65-4 ]
  • [ 13156-04-2 ]
  • [ 25665-28-5 ]
  • 10
  • [ 13156-04-2 ]
  • [ 407-25-0 ]
  • N-trifluoroacetyl-3-trifluoroacetoxyazetidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Example BBB7 The title compound was prepared from 7-chloro-5-(2-fluorophenyl)-1-(2,6-dichlorophenyl)-1,8-naphthyridin-2(1H)-one (COMPOUND BBB3) by a procedure analogous to that described in EXAMPLE RRR-4. Mass spectrum (ESI) 512 (M+1). (1-tert-Butylazetidin-3-ol was prepared as described by Gaertner, V. Tetrahedron Letters 1966, 4691.)
  • 13
  • [ 13080-65-4 ]
  • [ 13156-04-2 ]
  • 14
  • [ 845522-39-6 ]
  • [ 13156-04-2 ]
  • C20H29N5O [ No CAS ]
  • 15
  • [ 13156-02-0 ]
  • [ 13156-04-2 ]
  • 16
  • [ 111043-31-3 ]
  • [ 13156-04-2 ]
  • 17
  • [ 737827-62-2 ]
  • [ 13156-04-2 ]
  • [ 737828-11-4 ]
YieldReaction ConditionsOperation in experiment
59% With sodium hydride; In tetrahydrofuran; for 1h; To a solution of <strong>[13156-04-2]1-tert-butylazetidin-3-ol</strong> (24 mg, 0.19 mmol) and 7-chloro-3-(4-chlorophenyl)-2-(2-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine (I-3A-4b; 36 mg, 0.093 mmol) in THF (1 ml) was added NaH (60% dispersion in oil, 9.3 mg, 0.23 mmol).After stirring for 1 hour, the reaction was quenched with water, extracted from saturated aqueous NaHCO3 with ethyl acetate, the combined organic layers were dried (MgSO4), concentrated and purified on a Biotage Flash 12M column using 0-5% methanol in methylene chloride as eluant to afford 9A-1 (26 mg, 59%) as a colorless solid: +ESI MS (M+1) 481.4; 1H NMR (400 MHz, CD2Cl2) delta 7.50-7.36 (m, 6H), 7.24 (d, J=8.7 Hz, 2H), 5.99 (s, 1H), 5.10-5.02 (m,1H), 3.76-3.70 (br m, 2H), 3.49-3.43 (br m, 2H), 2.60 (s, 3H), 1.00 (s, 9H)
  • 18
  • [ 736994-06-2 ]
  • [ 13156-04-2 ]
  • [ 736993-80-9 ]
YieldReaction ConditionsOperation in experiment
52% With 1,4-diaza-bicyclo[2.2.2]octane; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; for 48h; To a solution of <strong>[13156-04-2]1-tert-butylazetidin-3-ol</strong> (19 mg, 0.15 mmol), 1,4-diazabicyclo[2.2.2]octane (11 mg, 0.10 mmol), and diisopropylethylamine (0.026 ml, 0.15 mmol) in tetrahydrofuran (1 ml) was added 4-chloro-7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazine (I-2A-1b; 39 mg, 0.10 mmol), portionwise.After stirring for 2 days, the reaction was concentrated, in vacuo, and the residue purified on a Biotage Flash 12S column using 20-40% ethyl acetate in hexanes to afford 11A-1 (25 mg, 52%) as a solid: +APcI MS (M+1) 482.3; 1H NMR (400 MHz, CD3OD) delta 7.52-7.42 (m, 4H), 7.39 (d, J=8.3 Hz, 2H), 7.24 (d, J=8.3 Hz, 2H), 5.58 (quintet, J=6.2 Hz, 1H), 3.80-3.75 (m, 2H), 3.63-3.58 (m, 2H), 2.60 (s, 3H), 1.04 (s, 9H)
  • 19
  • [ 75-64-9 ]
  • [ 106-89-8 ]
  • [ 13156-04-2 ]
YieldReaction ConditionsOperation in experiment
Example 229: 3-[5-Bromo-2-(3-fluoro-benzyloxy)-phenoxy1-1 -fe/f-butyl- azetidine.; Step A: Preparation of 1 -fe/f-butyl-azetidin-3-ol:; To a solution of tert- butylamine (10 mmol) in isopropylalcohol (20 ml_) was added dropwise epichlorohydrine (10 mmol). The mixture was stirred at 25 0C for 16 h. After concentration, the residue was re-dissolved in acetonitrile (20 ml_) and triethylamine (20 mmol) was added. The mixture was heated at 100 0C for 24 h, cooled to rt and filtered. The filtrate was concentrated providing 1 -te/t-butyl- azetidin-3-ol (1.1g ). MS (ESI): mass calcd. for C7Hi5NO, 129.1 ; m/z found, 130.1 [IvRH]+. 1H NMR (CDCI3): 6.15-5.70 (br s, 1 H), 4.84-4.72 (m, 1 H), 4.24- 4.12 (m, 2H), 4.03-3.87 (m, 2H), 1.37 (s, 9H).
Step 1.1: Add epichlorohydrin and absolute ethanol to tert-butylamine. The mass ratio of tertiary-butylamine, epichlorohydrin and absolute ethanol is 1: 1: 1, the reaction temperature is 30 C, and the stirring time is 22h.Step 1.2: Add ammonium bicarbonate, tert-butylamine and sodium bicarbonate in a mass ratio of 1: 2. After heating to 78 C, stir for 6 hours. After the reaction is completed, cool to room temperature, perform suction filtration, and then concentrate the filtrate under reduced pressure to dryness. , The temperature is 50 when concentrated;
  • 20
  • [ 13156-04-2 ]
  • [ 1227623-04-2 ]
  • [ 1227621-70-6 ]
YieldReaction ConditionsOperation in experiment
Step B: Preparation of 3-[5-Bromo-2-(3-fluoro-benzyloxy)-phenoxy1-1 - fe/f-butyl-azetidine; To a solution of the title compound of Step A (3 mmol), and triethylamine (6 mmol) in CH2CI2 (50 ml_), was added MeSO3CI (4 mmol). The mixture was stirred at 25 0C for 16 h. After concentration, 1/3 of the residue was dissolved in MeCN (20 ml_). Next, 5-bromo-2-(3-fluoro-benzyloxy)-phenol (0.5 mmol) and K2CO3 (2 mmol) were added. The mixture was stirred at 100 0C for 16 h, concentrated and purified via PTLC providing the title compound (189 mg). MS (ESI): mass calcd. for C20H23BrFNO2, 407.1 ; m/z found, 408.0 [M+H]+. 1H NMR (CDCI3): 7.37-7.28 (m, 1 H), 7.19-7.12 (m, 2H), 7.04-6.95 (m, 2H), 6.84-6.63 (m, 2H), 5.08 (s, 2H), 4.78-4.48 (m, 1 H), 3.68-3.62 (m, 2H), 3.35-3.26 (m, 2H), 1.00 (s, 9H).
  • 21
  • [ 13156-04-2 ]
  • 1-(methylthio)-2-naphthonitrile [ No CAS ]
  • 1-((1-(tert-butyl)azetidin-3-yl)oxy)-2-naphthonitrile [ No CAS ]
  • 22
  • [ 13156-04-2 ]
  • [ 18621-18-6 ]
YieldReaction ConditionsOperation in experiment
Step 2.1, Weigh acetic anhydride,The mass ratio of tert-butylamine and acetic anhydride is 1: 1.5,The temperature was raised to 112 C with stirring, and the boron trifluoride ether solution was mixed with another weighed acetic anhydride to prepare a mixed solution.The content of boron trifluoride etherate solution in the mixed solution is 46.8%,To the stirred acetic anhydride, add the 1-tert-butyl-3-hydroxyacetate obtained in step 1 and the mixed solution in sequence,The mass ratio of tert-butylamine and 1-tert-butyl-3-hydroxyacetate is 3: 1,The mass ratio of tert-butylamine to the mixed solution is 1: 1,The dropping time is 2h, and the reaction is 12h after the dropping is completed.After the reaction is completed, it is cooled to a temperature of 50 C and concentrated to dryness under reduced pressure.Remove acetic acid and acetic anhydride;Step 2.2, add hydrochloric acid with a mass fraction of 6% to the concentrated residue, the mass ratio of tert-butylamine to hydrochloric acid is 1: 1, warm to 99 C, and stir for 5h;
  • 23
  • [ 13156-04-2 ]
  • [ 108-24-7 ]
  • [ 13619-16-4 ]
YieldReaction ConditionsOperation in experiment
In toluene; at 10℃; for 0.1h; Step 1.3, add toluene, the mass ratio of tert-butylamine and toluene is 1: 3, and after stirring and cooling to 10 C, add acetic anhydride, the mass ratio of tert-butylamine and acetic anhydride is 1: 2, and then stir for 60minIn step 1.4, vacuum distillation is performed to remove the pre-fraction, and the 80 C fraction is collected to obtain 1-tert-butyl-3-hydroxyacetat
 

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