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[ CAS No. 107128-00-7 ] {[proInfo.proName]}

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Chemical Structure| 107128-00-7
Chemical Structure| 107128-00-7
Structure of 107128-00-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 107128-00-7 ]

CAS No. :107128-00-7 MDL No. :MFCD00192107
Formula : C16H17N Boiling Point : -
Linear Structure Formula :- InChI Key :AZHWVHNIAGJINK-UHFFFAOYSA-N
M.W : 223.31 Pubchem ID :2802895
Synonyms :

Calculated chemistry of [ 107128-00-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.01
TPSA : 3.24 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.88
Log Po/w (XLOGP3) : 3.58
Log Po/w (WLOGP) : 2.78
Log Po/w (MLOGP) : 3.45
Log Po/w (SILICOS-IT) : 3.73
Consensus Log Po/w : 3.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.8
Solubility : 0.035 mg/ml ; 0.000157 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.103 mg/ml ; 0.000463 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.14
Solubility : 0.00163 mg/ml ; 0.00000731 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.79

Safety of [ 107128-00-7 ]

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

Application In Synthesis of [ 107128-00-7 ]

* 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.

  • Upstream synthesis route of [ 107128-00-7 ]

[ 107128-00-7 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 36476-80-9 ]
  • [ 107128-00-7 ]
Reference： [1] Heterocycles, 1986, vol. 24, # 9, p. 2467 - 2470
  • 2
  • [ 33301-41-6 ]
  • [ 107128-00-7 ]
Reference： [1] Heterocycles, 1986, vol. 24, # 9, p. 2467 - 2470
  • 3
  • [ 109-70-6 ]
  • [ 91-00-9 ]
  • [ 107128-00-7 ]
Reference： [1] Synthetic Communications, 1988, vol. 18, # 2, p. 205 - 212
  • 4
  • [ 109-70-6 ]
  • [ 91-00-9 ]
  • [ 71-36-3 ]
  • [ 107128-00-7 ]
YieldReaction ConditionsOperation in experiment
75% With potassium carbonate In methanol; water; toluene EXAMPLE 1
N-Benzhydrylazetidine
To A solution of 6.9 kg (50 moles) of potassium carbonate in 7.5 liters of water was added 18.5 liters of 1-butanol, 7.85 kg (50 moles) of 1-bromo-3-chloropropane and 5.18 kg (25 moles) of benzhydrylamine (97percent purity with 10percent toluene as a residual solvent).
The reaction mixture was heated to 100° C. externally with steam and stirred slowly under a nitrogen gas atmosphere overnight.
About 12 liters of water was added to the mixture to dissolve some inorganic salt precipitate.
The layers were separated and organic layer was distilled under reduced pressure to remove about 18 liters of butanol and water.
To the residue was added 1.5 liters of methanol and the resulting mixture was stirred slowly while cooling down to room temperature.
The white solid was collected by filtration, rinsed twice with 700 ml portions of methanol and dried in a vacuum oven to give 4.2 kg (75percent) of product, m.p. 107°-109°
Reference： [1] Patent: US4870189, 1989, A,
  • 5
  • [ 63256-90-6 ]
  • [ 91-00-9 ]
  • [ 107128-00-7 ]
Reference： [1] Journal of Organic Chemistry, 2006, vol. 71, # 20, p. 7885 - 7887
  • 6
  • [ 109-70-6 ]
  • [ 91-00-9 ]
  • [ 107128-00-7 ]
Reference： [1] Synthetic Communications, 1988, vol. 18, # 2, p. 205 - 212
  • 7
  • [ 109-70-6 ]
  • [ 91-00-9 ]
  • [ 107128-00-7 ]
  • [ 84198-98-1 ]
Reference： [1] Synthetic Communications, 1988, vol. 18, # 2, p. 205 - 212
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