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[ CAS No. 31140-42-8 ] {[proInfo.proName]}

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Chemical Structure| 31140-42-8
Chemical Structure| 31140-42-8
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Product Details of [ 31140-42-8 ]

CAS No. :31140-42-8 MDL No. :MFCD08275101
Formula : C10H16N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :TUGRLMXVKASPTN-UHFFFAOYSA-N
M.W : 228.25 Pubchem ID :11310728
Synonyms :

Calculated chemistry of [ 31140-42-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.7
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 59.7
TPSA : 84.5 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 0.15
Log Po/w (WLOGP) : -0.06
Log Po/w (MLOGP) : 0.23
Log Po/w (SILICOS-IT) : 0.27
Consensus Log Po/w : 0.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.09
Solubility : 18.7 mg/ml ; 0.0821 mol/l
Class : Very soluble
Log S (Ali) : -1.48
Solubility : 7.53 mg/ml ; 0.033 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.83
Solubility : 3.41 mg/ml ; 0.0149 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 31140-42-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 31140-42-8 ]

* 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.

  • Upstream synthesis route of [ 31140-42-8 ]
  • Downstream synthetic route of [ 31140-42-8 ]

[ 31140-42-8 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 85-44-9 ]
  • [ 31140-42-8 ]
  • [ 50-35-1 ]
Reference: [1] ChemMedChem, 2018, vol. 13, # 15, p. 1508 - 1512
[2] ACS Chemical Biology, 2018, vol. 13, # 9, p. 2771 - 2782
  • 2
  • [ 31140-42-8 ]
  • [ 88-99-3 ]
  • [ 50-35-1 ]
Reference: [1] ChemMedChem, 2018, vol. 13, # 15, p. 1508 - 1512
  • 3
  • [ 13726-85-7 ]
  • [ 31140-42-8 ]
YieldReaction ConditionsOperation in experiment
45% With 1,1'-carbonyldiimidazole In tetrahydrofuran for 9 - 16 h; Heating / reflux A solution OF N-(T-BUTOXYCARBONYL)-L-GLUTAMINE (4.92 g) and carbonyl diimidazole (1.70 g) in THF (100 mL) was refluxed for 9 h. The solvent was removed and the crude product was recrystallized from hot EtOAc to give compound 3 (2.04 g, 45percent) as white crystals: mp 214-215°C ; IH NMR (DMSO-d6) 5 4.22 (dd, J = 6.2 Hz, J = 11.0 Hz, 1H), 2.77-2. 65 (m, 1H), 2,45 (m, 1 H), 1.96-1. 87 (m, 2H), 1. 40 (s, 9H) ; MS (CI/CH4) 227 [M-1] +.
Reference: [1] Organic Letters, 2003, vol. 5, # 16, p. 2865 - 2867
[2] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 21, p. 5819 - 5824
[3] Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 2, p. 650 - 662
[4] Patent: WO2005/28436, 2005, A2, . Location in patent: Page/Page column 30; 53
[5] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 21, p. 5260 - 5262
[6] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 17, p. 4075 - 4081
[7] Patent: EP1964842, 2008, A1, . Location in patent: Page/Page column 28
  • 4
  • [ 24424-99-5 ]
  • [ 24666-56-6 ]
  • [ 31140-42-8 ]
YieldReaction ConditionsOperation in experiment
87%
Stage #1: With triethylamine In dichloromethane at 50℃; for 0.5 h; Sealed tube; Microwave irradiation
Stage #2: at 0℃; for 0.5 h;
A mixture of 3-aminopiperidine-2,6- dione hydrochloride (500 mg, 3.04 mmol) and triethylamine (931 µL, 6.68 mmol) in DCM (3 mL) was heated in a sealed 20 mL microwave vial at 50 °C for 30 min. The mixture was cooled to 0 °C and di-tert-butyl dicarbonate (663 mg, 3.04 mmol) in DCM (1 mL) was added via syringe, and stirring at 0 °C was continued for a further 30 min. The mixture was concentrated under vacuum and ethyl acetate (200 mL) added. The resulting mixture was washed with NaHCO3 (100 mL, sat. aq.), brine (50 mL), dried (Na2SO4) and concentrated under vacuum. Trituration of the residue with ethyl acetate/hexanes gave pure product (601 mg, 87percent) as a yellow solid. 1H NMR (400 MHz, DMSO-d6) δ 10.73 (s, 1H), 7.12 (d, J = 8.7 Hz, 1H), 4.20 (ddd, J = 11.5, 8.7, 6.2 Hz, 1H), 2.69 (ddd, J = 17.2, 12.3, 6.5 Hz, 1H), 2.49–2.40 (m, 1H, overlapped with the residual DMSO signal), 1.99–1.81 (m, 2H), 1.38 (s, 9H).
Reference: [1] Patent: WO2017/161119, 2017, A1, . Location in patent: Page/Page column 136
  • 5
  • [ 85535-45-1 ]
  • [ 31140-42-8 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2006, vol. 54, # 12, p. 1709 - 1714
[2] Chemical and Pharmaceutical Bulletin, 2007, vol. 55, # 4, p. 651 - 654
[3] ChemMedChem, 2018, vol. 13, # 15, p. 1508 - 1512
[4] Synthesis, 2008, # 21, p. 3415 - 3422
[5] Patent: WO2017/59062, 2017, A1, . Location in patent: Sheet 1
  • 6
  • [ 4976-88-9 ]
  • [ 31140-42-8 ]
YieldReaction ConditionsOperation in experiment
64% With dmap; 1,1'-carbonyldiimidazole In tetrahydrofuran for 48 h; Reflux N-Boc--glutamine methyl ester (I) 260g (1mol) was dissolved in 3L of dry THF was added CDI (N, N- carbonyl diimidazole) 300g, DMAP (4- dimethylaminopyridine) 10g, was heated under reflux for 48 hour.Spin dry tetrahydrofuran, was added 200ml water, 300ml of methyl tert-butyl ether and extracted twice successively with dilute acid, saturated sodium bicarbonate, saturated sodium chloride, dried over anhydrous sodium sulfate.Spin dry to give a white solid 200g, ethyl acetate / petroleum ether (30/70) was recrystallized 2-3 times to give a white solid 146g, 64percent yield.
Reference: [1] Patent: CN105440012, 2016, A, . Location in patent: Paragraph 0023; 0024; 0025
  • 7
  • [ 120341-33-5 ]
  • [ 31140-42-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 3, p. 878 - 881
[2] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 2, p. 421 - 425
  • 8
  • [ 641-70-3 ]
  • [ 31140-42-8 ]
  • [ 19171-18-7 ]
Reference: [1] ChemMedChem, 2018, vol. 13, # 15, p. 1508 - 1512
[2] ACS Chemical Biology, 2018, vol. 13, # 9, p. 2771 - 2782
  • 9
  • [ 31140-42-8 ]
  • [ 19171-18-7 ]
Reference: [1] Patent: WO2017/59062, 2017, A1,
  • 10
  • [ 31140-42-8 ]
  • [ 90802-45-2 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2006, vol. 54, # 12, p. 1709 - 1714
[2] Chemical and Pharmaceutical Bulletin, 2007, vol. 55, # 4, p. 651 - 654
  • 11
  • [ 31140-42-8 ]
  • [ 191732-76-0 ]
Reference: [1] ChemMedChem, 2018, vol. 13, # 15, p. 1508 - 1512
  • 12
  • [ 17395-99-2 ]
  • [ 31140-42-8 ]
  • [ 19171-19-8 ]
Reference: [1] ChemMedChem, 2018, vol. 13, # 15, p. 1508 - 1512
  • 13
  • [ 31140-42-8 ]
  • [ 19171-19-8 ]
Reference: [1] ACS Chemical Biology, 2018, vol. 13, # 9, p. 2771 - 2782
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