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[ CAS No. 122536-77-0 ] {[proInfo.proName]}

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Chemical Structure| 122536-77-0
Chemical Structure| 122536-77-0
Structure of 122536-77-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 122536-77-0 ]

CAS No. :122536-77-0 MDL No. :MFCD00143191
Formula : C9H18N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :186.25 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 122536-77-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 54.49
TPSA : 50.36 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 0.7
Log Po/w (WLOGP) : 0.49
Log Po/w (MLOGP) : 0.56
Log Po/w (SILICOS-IT) : 0.55
Consensus Log Po/w : 0.91

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.17
Solubility : 12.5 mg/ml ; 0.0673 mol/l
Class : Very soluble
Log S (Ali) : -1.34
Solubility : 8.61 mg/ml ; 0.0462 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.76
Solubility : 3.21 mg/ml ; 0.0173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.64

Safety of [ 122536-77-0 ]

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

Application In Synthesis of [ 122536-77-0 ]

* 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.

  • Upstream synthesis route of [ 122536-77-0 ]
  • Downstream synthetic route of [ 122536-77-0 ]

[ 122536-77-0 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 122536-75-8 ]
  • [ 122536-77-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 10, p. 1764 - 1773
  • 2
  • [ 131878-23-4 ]
  • [ 122536-77-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 3, p. 721 - 739
  • 3
  • [ 24424-99-5 ]
  • [ 122536-77-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 3, p. 721 - 739
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 10, p. 1764 - 1773
  • 4
  • [ 185057-49-2 ]
  • [ 122536-77-0 ]
Reference: [1] Patent: US4916141, 1990, A,
[2] Patent: US4851418, 1989, A,
  • 5
  • [ 24424-99-5 ]
  • [ 116183-82-5 ]
  • [ 122536-77-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 1, p. 132 - 137
  • 6
  • [ 322691-00-9 ]
  • [ 122536-77-0 ]
Reference: [1] Synthetic Communications, 1998, vol. 28, # 21, p. 3919 - 3926
  • 7
  • [ 130622-08-1 ]
  • [ 122536-77-0 ]
Reference: [1] Synthetic Communications, 1998, vol. 28, # 21, p. 3919 - 3926
  • 8
  • [ 397246-14-9 ]
  • [ 122536-77-0 ]
Reference: [1] Synthetic Communications, 1998, vol. 28, # 21, p. 3919 - 3926
  • 9
  • [ 501-53-1 ]
  • [ 122536-77-0 ]
  • [ 122536-75-8 ]
YieldReaction ConditionsOperation in experiment
86% With triethylamine In tetrahydrofuran at 20℃; for 24 h; [0263] To a solution of 1-Cbz-3R-(t-butyloxycarbonyl)aminopyrrolidine (5.0 g, 26.8 mmol) in THF (40 mL) was added triethylamine (3.7 mL, 26.8 mmol), followed by the addition of benzyl chloroformate (3.8 mL, 26.8 mmol) slowly. After the reaction mixture was stirred for 24 h at room temperature, the reaction mixture was filtered and solvent removed in vacuo. The residue was dissolved in EtOAc and washed with 1 N NaHCO3 (100 mL), 1.5 N citric acid (100 mL), and water. The organic layer was dried (MgSO4) and concentrated to dryness in vacuo to give the title compound (7.39 g, 86percent). [0264] TLC Rf (C) 0.41; [0265] MS 321 (M+H)+; [0266] Analysis for C17H24N2O4: [0267] Calcd: C, 63.73; H, 7.55; N, 8.74; [0268] Found: C, 63.51, H, 7.43, N, 8.65.
Reference: [1] Patent: US2004/10017, 2004, A1, . Location in patent: Page/Page column 14
[2] Patent: WO2007/34173, 2007, A1, . Location in patent: Page/Page column 49-50
[3] Patent: WO2010/75270, 2010, A1, . Location in patent: Page/Page column 179
  • 10
  • [ 100-52-7 ]
  • [ 122536-77-0 ]
  • [ 131878-23-4 ]
Reference: [1] Patent: WO2018/71343, 2018, A1, . Location in patent: Paragraph 1944
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