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[ CAS No. 912368-73-1 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 912368-73-1
Chemical Structure| 912368-73-1
Structure of 912368-73-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 912368-73-1 ]

CAS No. :912368-73-1 MDL No. :MFCD09752964
Formula : C11H22N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XRRRUOWSHGFPTI-VIFPVBQESA-N
M.W : 214.31 Pubchem ID :25631268
Synonyms :

Calculated chemistry of [ 912368-73-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.2
TPSA : 41.57 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) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.91
Log Po/w (XLOGP3) : 1.24
Log Po/w (WLOGP) : 1.22
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.76
Consensus Log Po/w : 1.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.69
Solubility : 4.42 mg/ml ; 0.0206 mol/l
Class : Very soluble
Log S (Ali) : -1.71
Solubility : 4.17 mg/ml ; 0.0195 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.72
Solubility : 4.08 mg/ml ; 0.0191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.78

Safety of [ 912368-73-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P280-P301+P310-P305+P351+P338-P330-P337+P313-P405-P501 UN#:2810
Hazard Statements:H301-H319-H400 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 912368-73-1 ]

* 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 [ 912368-73-1 ]
  • Downstream synthetic route of [ 912368-73-1 ]

[ 912368-73-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 50-00-0 ]
  • [ 625471-18-3 ]
  • [ 912368-73-1 ]
YieldReaction ConditionsOperation in experiment
3 g
Stage #1: at 20℃; for 24 h; Molecular sieve
Stage #2: at 20℃; for 16 h;
To a stirred solution of aqueous formaldehyde (1.85 ml, 25 mmol, 37percent) and molecular sieves in methanol was added (S)-tert-butyl 3-aminopiperidine- 1 -carboxylate (5.0 g, 25 mmol) and reaction was stirred at room temperature for 24 h. Sodium borohydride (1.52 g,40 mmol) was added to the above mixture at room temperature and mixture was stirred for16 h. The reaction mixture was quenched with addition of ice water (30 mL) and thenextracted with EtOAc (3 x 100 mL). Combined organic extracts were dried over anhydrousNa2504 and concentrated to obtain 3.0 g of crude (S)-tert-butyl 3-(methylamino)piperidine-1 -carboxylate as pale yellow liquid. This material was used as such in the next step.‘H NMR (400 MHz, CDC13) ö ppm 1.38 (s, 9H), 1.5-1.7 (m, 4H), 1.71-1.90 (m, 2H), 2.18-2.27 (m, 3H), 2.75-2.90 (m, 1H), 3.50-3.92 (m, 2H).
Reference: [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 3, p. 1061 - 1073
[2] Patent: WO2018/2437, 2018, A1, . Location in patent: Page/Page column 99
  • 2
  • [ 625471-18-3 ]
  • [ 912368-73-1 ]
Reference: [1] Patent: WO2006/106326, 2006, A1,
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