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[ CAS No. 391-93-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 391-93-5
Chemical Structure| 391-93-5
Chemical Structure| 391-93-5
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Product Details of [ 391-93-5 ]

CAS No. :391-93-5 MDL No. :MFCD11042774
Formula : C9H10FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HSKOREORSSOUOG-UHFFFAOYSA-N
M.W :183.18 Pubchem ID :11126923
Synonyms :

Calculated chemistry of [ 391-93-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.89
TPSA : 52.32 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) : -5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 3.14
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.146 mg/ml ; 0.000799 mol/l
Class : Soluble
Log S (Ali) : -3.91
Solubility : 0.0226 mg/ml ; 0.000124 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.8
Solubility : 0.291 mg/ml ; 0.00159 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 391-93-5 ]

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

Application In Synthesis of [ 391-93-5 ]

* 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 [ 391-93-5 ]
  • Downstream synthetic route of [ 391-93-5 ]

[ 391-93-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 364-51-2 ]
  • [ 391-93-5 ]
Reference: [1] Journal of the American Chemical Society, 1944, vol. 66, p. 1165
[2] European Journal of Medicinal Chemistry, 2016, vol. 121, p. 747 - 757
  • 2
  • [ 446-08-2 ]
  • [ 391-93-5 ]
YieldReaction ConditionsOperation in experiment
50% With sulfuric acid In ethanol; toluene A.
Ethyl 2-amino-5-fluorobenzoate
2-Amino-5-fluorobenzoic acid (1.0 g, 6.4 mmol) was dissolved in ethanol (15 mL) and toluene (10 mL).
Several drops of concentrated H2SO4 were added.
The reaction was refluxed with a Dean Stark trap overnight.
The reaction was cooled to rt and the solvents removed in vacuo.
The product was isolated by chromatography on silica gel (4*15 cm column) eluted with chloroform/ methanol (98:2, v/v-500 mL followed by 95:5, 500 mL) in 50percent yield. MS (ES+): m/z 184.0 (M+1); 1H NMR (CDCl3) δ 7.55 (d, 1H, ArH), 7.03 (m, 1H, ArH), 6.61 (dd, 1H, ArH), 5.6 (bs, 2H, NH2), 4.33 (q, 2H,CH2), 1.40 (t, 3H, CH3).
Reference: [1] Patent: US2003/69271, 2003, A1,
  • 3
  • [ 320-98-9 ]
  • [ 391-93-5 ]
Reference: [1] Journal of the American Chemical Society, 1944, vol. 66, p. 1165
  • 4
  • [ 394-02-5 ]
  • [ 391-93-5 ]
Reference: [1] Journal of the American Chemical Society, 1944, vol. 66, p. 1165
  • 5
  • [ 64-17-5 ]
  • [ 446-08-2 ]
  • [ 391-93-5 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 3, p. 1154 - 1159
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