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[ CAS No. 664362-16-7 ] {[proInfo.proName]}

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Chemical Structure| 664362-16-7
Chemical Structure| 664362-16-7
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Product Details of [ 664362-16-7 ]

CAS No. :664362-16-7 MDL No. :MFCD10698159
Formula : C12H19NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :IJHRDEPFBAXIMW-UHFFFAOYSA-N
M.W : 209.28 Pubchem ID :21963855
Synonyms :

Calculated chemistry of [ 664362-16-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.37
TPSA : 29.54 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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.12
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 1.97
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 1.73
Consensus Log Po/w : 2.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.18
Solubility : 1.38 mg/ml ; 0.0066 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 1.27 mg/ml ; 0.00608 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.36
Solubility : 9.07 mg/ml ; 0.0434 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.13

Safety of [ 664362-16-7 ]

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

Application In Synthesis of [ 664362-16-7 ]

* 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 [ 664362-16-7 ]

[ 664362-16-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 664362-16-7 ]
  • [ 18087-73-5 ]
  • [ 1542265-60-0 ]
YieldReaction ConditionsOperation in experiment
60% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 80℃; for 6h;Inert atmosphere; Step 3. 1-BOC-3-(2-(imidazo[1,2-b]pyridazin-3-yl)ethynyl)piperidine A solution of <strong>[18087-73-5]3-bromoimidazo[1,2-b]pyridazine</strong> (0.40 g, 2 mmol), 1-BOC-3-ethynylpiperidine (0.55 g, 2.6 mmol), Pd(PPh3)2Cl2 (70 mg, 0.1 mmol), CuI (29 mg, 0.15 mmol), and DIPEA (0.39 g, 3 mmol) in DMF (20 mL) was stirred at 80 C. under Are for 6 hrs. The mixture was poured into 100 mL water, extracted with EtOAc (60 mL*3), organic layer was washed with brine, dried with Na2SO4, filtered, and the filtrate was evaporated in vacuo. The crude product was purified by chromatography on silica gel (PE/EtOAc 7:3 to 3:2) to give 0.39 g product as yellow oil (60.0%). 1H NMR (300 MHz, CDCl3) delta: 8.50 (1H, d, J=4.2 Hz), 7.98-8.08 (2H, m), 7.13-7.17 (1H, dd, J=4.5 and 8.7 Hz), 4.09 (1H, brs), 3.76-3.82 (1H, m), 3.19 (1H, brs), 3.02-3.09 (1H, m), 2.81-2.88 (1H, m), 2.32 (1H, brs), 2.11-2.15 (1H, m), 1.67-1.81 (2H, m), 1.46 (9H, s). LCMS: m/z [M+H]+ 327.2112.
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