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[ CAS No. 1075705-01-9 ] {[proInfo.proName]}

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Chemical Structure| 1075705-01-9
Chemical Structure| 1075705-01-9
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Product Details of [ 1075705-01-9 ]

CAS No. :1075705-01-9 MDL No. :MFCD23098941
Formula : C7H7FN2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :FYSIGSQCZXQTIH-UHFFFAOYSA-N
M.W : 186.14 Pubchem ID :57429072
Synonyms :

Calculated chemistry of [ 1075705-01-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.12
TPSA : 81.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.11
Log Po/w (XLOGP3) : 1.14
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : -0.59
Consensus Log Po/w : 0.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.92
Solubility : 2.23 mg/ml ; 0.012 mol/l
Class : Very soluble
Log S (Ali) : -2.44
Solubility : 0.681 mg/ml ; 0.00366 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.83
Solubility : 2.77 mg/ml ; 0.0149 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 1075705-01-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P202-P201-P264-P280-P302+P352-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P405 UN#:N/A
Hazard Statements:H315-H319-H341 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1075705-01-9 ]

* 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 [ 1075705-01-9 ]
  • Downstream synthetic route of [ 1075705-01-9 ]

[ 1075705-01-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1075705-01-9 ]
  • [ 1421372-66-8 ]
Reference: [1] Patent: WO2013/14448, 2013, A1,
[2] Patent: CN106366072, 2017, A,
[3] Patent: CN106366022, 2017, A,
[4] Patent: CN106543060, 2017, A,
[5] European Journal of Medicinal Chemistry, 2017, vol. 135, p. 12 - 23
[6] Patent: EP3216786, 2017, A1,
[7] Journal of Heterocyclic Chemistry, 2017, vol. 54, # 5, p. 2898 - 2901
[8] Patent: CN107188888, 2017, A,
[9] Patent: CN107216313, 2017, A,
[10] Patent: CN107793413, 2018, A,
[11] Patent: CN108129342, 2018, A,
[12] Patent: CN108129342, 2018, A,
[13] Patent: CN108623567, 2018, A,
  • 2
  • [ 1075705-01-9 ]
  • [ 1421373-65-0 ]
Reference: [1] Patent: WO2013/14448, 2013, A1,
[2] Patent: WO2013/14448, 2013, A1,
[3] Patent: WO2013/14448, 2013, A1,
[4] Journal of Chemical Research, 2015, vol. 39, # 6, p. 318 - 320
[5] Patent: CN106366072, 2017, A,
[6] Patent: CN106366022, 2017, A,
[7] Patent: CN106543060, 2017, A,
[8] European Journal of Medicinal Chemistry, 2017, vol. 135, p. 12 - 23
[9] Patent: CN104817541, 2017, B,
[10] Journal of Heterocyclic Chemistry, 2017, vol. 54, # 5, p. 2898 - 2901
[11] Patent: CN106967050, 2017, A,
[12] Patent: CN107188888, 2017, A,
[13] Patent: CN107216313, 2017, A,
[14] Patent: CN107216313, 2017, A,
[15] Patent: CN107793413, 2018, A,
[16] Patent: CN108129342, 2018, A,
[17] Patent: CN108129342, 2018, A,
[18] Patent: CN108623567, 2018, A,
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