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[ CAS No. 90390-27-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 90390-27-5
Chemical Structure| 90390-27-5
Chemical Structure| 90390-27-5
Structure of 90390-27-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 90390-27-5 ]

CAS No. :90390-27-5 MDL No. :MFCD00061244
Formula : C7H7F2N Boiling Point : -
Linear Structure Formula :- InChI Key :VJNGGOMRUHYAMC-UHFFFAOYSA-N
M.W : 143.13 Pubchem ID :145211
Synonyms :

Calculated chemistry of [ 90390-27-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.03
TPSA : 26.02 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) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 1.89

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.72
Solubility : 2.71 mg/ml ; 0.0189 mol/l
Class : Very soluble
Log S (Ali) : -1.11
Solubility : 11.0 mg/ml ; 0.0768 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.151 mg/ml ; 0.00105 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 90390-27-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2735
Hazard Statements:H227-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 90390-27-5 ]

* 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 [ 90390-27-5 ]
  • Downstream synthetic route of [ 90390-27-5 ]

[ 90390-27-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 64248-63-1 ]
  • [ 90390-27-5 ]
YieldReaction ConditionsOperation in experiment
74% With ammonia In methanol; ethyl acetate A: 3,5-Difluorobenzylamine
A solution of 3,5-difluorobenzonitrile (4 g, 28.8 mmole) in methanol saturated with ammonia (100 ml) was added to a slurry of methanol washed Raney nickel.
The mixture was shaken under 50 psi hydrogen for 1.5 hours, filtered and the filtrate evaporated.
The residue was dissolved in ethyl acetate and extracted with 3N HCl.
The acidic solution was basified with 50percent sodium hydroxide and was extracted into ethyl acetate.
The organic extract was dried (Na2 SO4) and concentrated to give 3.0 g (74percent) of title compound as a yellow oil which was stored under nitrogen.
Reference: [1] Organic Letters, 1999, vol. 1, # 2, p. 183 - 185
[2] Patent: US4835154, 1989, A,
[3] Patent: EP323737, 1989, A1,
[4] Journal of Medicinal Chemistry, 1990, vol. 33, # 2, p. 781 - 789
[5] Patent: US4707488, 1987, A,
[6] Patent: US4761415, 1988, A,
[7] Patent: US4728741, 1988, A,
[8] Catalysis Science and Technology, 2016, vol. 6, # 13, p. 4768 - 4772
  • 2
  • [ 677728-83-5 ]
  • [ 90390-27-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 9, p. 1111 - 1118
  • 3
  • [ 100-46-9 ]
  • [ 90390-27-5 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 16, p. 3804 - 3809
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