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[ CAS No. 220107-65-3 ] {[proInfo.proName]}

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Chemical Structure| 220107-65-3
Chemical Structure| 220107-65-3
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Product Details of [ 220107-65-3 ]

CAS No. :220107-65-3 MDL No. :MFCD11849935
Formula : C8H8F3NO Boiling Point : -
Linear Structure Formula :- InChI Key :GXZAQGCLEZPQKH-UHFFFAOYSA-N
M.W : 191.15 Pubchem ID :21925645
Synonyms :

Calculated chemistry of [ 220107-65-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.98
TPSA : 46.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 1.79
Log Po/w (WLOGP) : 2.79
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.36
Solubility : 0.83 mg/ml ; 0.00434 mol/l
Class : Soluble
Log S (Ali) : -2.38
Solubility : 0.797 mg/ml ; 0.00417 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.334 mg/ml ; 0.00175 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 220107-65-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 220107-65-3 ]

* 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 [ 220107-65-3 ]
  • Downstream synthetic route of [ 220107-65-3 ]

[ 220107-65-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 83265-53-6 ]
  • [ 220107-65-3 ]
YieldReaction ConditionsOperation in experiment
87% With borane-THF In tetrahydrofuran at 0 - 30℃; for 23 h; Inert atmosphere 5.1.99
6,7-Didehydro-17-methyl-6'-trifluoromethylquinolino[2',3':6,7]morphinan-3,14β-diol (28b)
Compound 28b was prepared from compound 22b according to the procedure used to prepare compound 24a.
Yield, 84percent; a yellow amorphous solid.
IR (KBr): 3389, 2918, 1461, 1274, 1122 cm-1. 1H NMR (300 MHz, CDCl3) δ: 1.26-1.34 (1H, m), 2.09 (1H, dt, J = 5.1, 12.6 Hz), 2.27 (1H, dt, J = 2.4, 12.0 Hz), 2.39-2.50 (1H, m), 2.43 (3H, s), 2.89 (1H, d, J = 6.3 Hz), 2.96-2.99 (2H, m), 3.08 (1H, d, J = 17.7 Hz), 3.27 (1H, d, J = 17.7 Hz), 3.49 (1H, d, J = 17.4 Hz), 3.69 (1H, d, J = 17.7 Hz), 6.68 (1H, dd, J = 2.1, 8.3 Hz), 7.01 (2H, d, J = 8.3 Hz), 7.04 (1H, d, J = 2.1 Hz), 7.28 (1H, d, J = 8.3 Hz), 7.58 (1H, s), 7.63 (1H, s), two protons (OH) were not observed. 13C NMR (75 MHz, CDCl3) δ: 23.9, 35.8, 36.1, 38.8, 40.3, 42.9, 45.4, 61.5, 69.3, 113.1, 115.2, 123.78 (q, J = 270.5 Hz), 123.79 (q, J = 3.1 Hz), 124.5 (q, J = 4.3 Hz), 125.7, 126.8, 127.0 (q, J = 32.3 Hz), 127.7, 129.0, 129.9, 136.6, 140.4, 145.9, 155.4, 160.0. HRMS (ESI) Calcd for C25H24F3N2O2 [M+H]+: 441.1790. Found: 441.1775.
Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 19, p. 5810 - 5831
[2] Patent: US6369221, 2002, B1, . Location in patent: Page column 37
  • 2
  • [ 117324-58-0 ]
  • [ 220107-65-3 ]
Reference: [1] Patent: EP1736465, 2006, A1, . Location in patent: Page/Page column 34
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