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[ CAS No. 198989-07-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 198989-07-0
Chemical Structure| 198989-07-0
Chemical Structure| 198989-07-0
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Product Details of [ 198989-07-0 ]

CAS No. :198989-07-0 MDL No. :MFCD06411671
Formula : C10H18N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UXAWXZDXVOYLII-UHFFFAOYSA-N
M.W : 198.26 Pubchem ID :2760898
Synonyms :

Calculated chemistry of [ 198989-07-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.2
TPSA : 41.57 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) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.46
Log Po/w (XLOGP3) : 0.72
Log Po/w (WLOGP) : 0.21
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 0.39
Consensus Log Po/w : 0.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.32
Solubility : 9.38 mg/ml ; 0.0473 mol/l
Class : Very soluble
Log S (Ali) : -1.17
Solubility : 13.4 mg/ml ; 0.0674 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.09
Solubility : 16.0 mg/ml ; 0.0809 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.65

Safety of [ 198989-07-0 ]

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

Application In Synthesis of [ 198989-07-0 ]

* 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 [ 198989-07-0 ]
  • Downstream synthetic route of [ 198989-07-0 ]

[ 198989-07-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 24424-99-5 ]
  • [ 198989-07-0 ]
YieldReaction ConditionsOperation in experiment
200 mg With triethylamine In methanol at -30 - 25℃; Di-tert-butyldicarbonate (0.38 g, 0.38 mL, 1.7 mmol) was added dropwise for 10 minutes to a cold (-30° C.) stirred solution of 2,5-diazabicyclo[2.2.1]heptanedihydrobromide (1 g, 3.8 mmol) and triethylamine (776 mg, 1.07 mL, 7.6 mmol) in MeOH (30 mL). The reaction mixture was stirred at 25° C. for 12-16 h. The reaction mixture was concentrated under reduced pressure; diluted with water and filtered. The filtrate was extracted with DCM; the organic layer was washed with brine, dried over anhydrous sodium sulphate and concentrated under reduced pressure to afford 200 mg of the title compound as a white solid. MS (ESI): m/z 199.0 (M+H).
Reference: [1] Patent: US2015/5280, 2015, A1, . Location in patent: Paragraph 0705 - 0707
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