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[ CAS No. 108928-00-3 ] {[proInfo.proName]}

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Chemical Structure| 108928-00-3
Chemical Structure| 108928-00-3
Structure of 108928-00-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 108928-00-3 ]

CAS No. :108928-00-3 MDL No. :MFCD00153149
Formula : C9H8F2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OPQFYGPAOVCNEQ-UHFFFAOYSA-N
M.W : 186.16 Pubchem ID :2737170
Synonyms :

Calculated chemistry of [ 108928-00-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.44
TPSA : 26.3 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) : -5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 2.76
Log Po/w (WLOGP) : 2.98
Log Po/w (MLOGP) : 3.09
Log Po/w (SILICOS-IT) : 2.88
Consensus Log Po/w : 2.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.88
Solubility : 0.247 mg/ml ; 0.00133 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.201 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.44
Solubility : 0.0679 mg/ml ; 0.000365 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 108928-00-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 108928-00-3 ]

* 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 [ 108928-00-3 ]
  • Downstream synthetic route of [ 108928-00-3 ]

[ 108928-00-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 64-17-5 ]
  • [ 1583-58-0 ]
  • [ 108928-00-3 ]
YieldReaction ConditionsOperation in experiment
76% at 80℃; for 24.25 h; A.
2,4-Difluoro-benzoic acid ethyl ester.
Into a solution of 2,4-difluorobenzoic acid (36.0 g, 228 mmol) in EtOH (250 mL) was bubbled HCl(g) for 15 min.
The solution was heated to 80° C. and stirred for 24 h.
The solution was partially concentrated and diluted with H2O (300 mL).
The aqueous layer was extracted with EtOAc (3*300 mL).
The combined organic layers were dried (MgSO4), filtered and concentrated to provide 27.2 g (76percent) of the title compound as a clear oil. MS (ESI): exact mass calculated for C9H8F2O2, 186.05; m/z not found. 1H NMR (400 MHz, CDCl3): 8.01-7.95 (m, 1H), 6.95-6.85 (m, 2H), 4.39 (q, J=7.1, 2H), 1.39 (t, J=7.1, 3H).
Reference: [1] Chemical and Pharmaceutical Bulletin, 1992, vol. 40, # 4, p. 1047 - 1049
[2] Patent: US2006/223810, 2006, A1, . Location in patent: Page/Page column 23
[3] Patent: WO2006/21448, 2006, A1, . Location in patent: Page/Page column 59
[4] Patent: US2010/324030, 2010, A1, . Location in patent: Page/Page column 11
[5] Patent: CN108218848, 2018, A, . Location in patent: Paragraph 0167-0169
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