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[ CAS No. 280556-71-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 280556-71-0
Chemical Structure| 280556-71-0
Chemical Structure| 280556-71-0
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Product Details of [ 280556-71-0 ]

CAS No. :280556-71-0 MDL No. :MFCD01057413
Formula : C11H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KUAHZNZWSIDSTH-UHFFFAOYSA-N
M.W : 193.24 Pubchem ID :2776456
Synonyms :

Calculated chemistry of [ 280556-71-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.3
TPSA : 32.7 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 0.47
Log Po/w (WLOGP) : 0.48
Log Po/w (MLOGP) : 0.85
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.52
Solubility : 5.84 mg/ml ; 0.0302 mol/l
Class : Very soluble
Log S (Ali) : -0.73
Solubility : 36.3 mg/ml ; 0.188 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.42
Solubility : 0.741 mg/ml ; 0.00384 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 2.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 280556-71-0 ]

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

Application In Synthesis of [ 280556-71-0 ]

* 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 [ 280556-71-0 ]
  • Downstream synthetic route of [ 280556-71-0 ]

[ 280556-71-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 110-91-8 ]
  • [ 873-75-6 ]
  • [ 280556-71-0 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 11, p. 2809 - 2812
  • 2
  • [ 541-41-3 ]
  • [ 7470-38-4 ]
  • [ 280556-71-0 ]
YieldReaction ConditionsOperation in experiment
18% With 4-methyl-morpholine; sodium borohydrid; acetic acid In tetrahydrofuran; methanol; water C.
4-(4-Morpholinyl)benzyl Alcohol.
A solution of 4-(4-morpholinyl)benzoic acid (1.00 g, 4.83 mmol) and 4-methylmorpholine (0.53 mL, 4.8 mmol) in tetrahydrofuran (25 mL) at -10° C. was treated with ethyl chloroformate (0.46 mL, 4.8 mmol).
After 0.25 h, the mixture was treated with sodium borohydride (550 mg, 14.5 mmol) followed by MeOH (50 mL) slowly.
The mixture was then treated with 5percent HOAc in water and the mixture was concentrated.
The residue was purified by chromatography (SiO2, EtOAc:hexanes) yielding 164 mg (18percent) of the title compound.
1NMR, IR; FD-MS, m/e 193 (m); Analysis for C11H15NO2: Calcd: C, 68.37; H, 7.82; N, 7.25; Found: C, 68.46; H, 7.95; N, 7.21.
Reference: [1] Patent: US6610704, 2003, B1,
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