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[ CAS No. 117011-70-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 117011-70-8
Chemical Structure| 117011-70-8
Chemical Structure| 117011-70-8
Structure of 117011-70-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 117011-70-8 ]

CAS No. :117011-70-8 MDL No. :MFCD00084883
Formula : C10H13NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :JTARICLTMYASES-UHFFFAOYSA-N
M.W : 195.22 Pubchem ID :2774958
Synonyms :

Calculated chemistry of [ 117011-70-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.57
TPSA : 72.55 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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 1.26
Log Po/w (WLOGP) : 1.52
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 0.75
Consensus Log Po/w : 1.19

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.96
Solubility : 2.12 mg/ml ; 0.0109 mol/l
Class : Very soluble
Log S (Ali) : -2.38
Solubility : 0.81 mg/ml ; 0.00415 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.98
Solubility : 2.05 mg/ml ; 0.0105 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 117011-70-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 117011-70-8 ]

* 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 [ 117011-70-8 ]
  • Downstream synthetic route of [ 117011-70-8 ]

[ 117011-70-8 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 17413-84-2 ]
  • [ 117011-70-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 2, p. 752 - 757
[2] Patent: US5432191, 1995, A,
[3] Patent: US5591892, 1997, A,
[4] Patent: US5677330, 1997, A,
[5] Patent: US5705521, 1998, A,
[6] Patent: US5731454, 1998, A,
[7] Patent: US5248785, 1993, A,
[8] Patent: US5049695, 1991, A,
[9] Patent: US5122539, 1992, A,
  • 2
  • [ 121809-54-9 ]
  • [ 117011-70-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1989, vol. 32, # 10, p. 2352 - 2357
  • 3
  • [ 7159-95-7 ]
  • [ 117011-70-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1989, vol. 32, # 10, p. 2352 - 2357
[2] Patent: US4921997, 1990, A,
[3] Patent: US4921997, 1990, A,
  • 4
  • [ 2052-01-9 ]
  • [ 123-30-8 ]
  • [ 117011-70-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 2, p. 272 - 276
  • 5
  • [ 17431-97-9 ]
  • [ 117011-70-8 ]
Reference: [1] Acta Chemica Scandinavica (1947-1973), 1953, vol. 7, p. 596,599
[2] Journal of medicinal chemistry, 1972, vol. 15, # 4, p. 436 - 437
  • 6
  • [ 121809-55-0 ]
  • [ 117011-70-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1989, vol. 32, # 10, p. 2352 - 2357
  • 7
  • [ 100-02-7 ]
  • [ 117011-70-8 ]
Reference: [1] Journal of medicinal chemistry, 1972, vol. 15, # 4, p. 436 - 437
  • 8
  • [ 767-00-0 ]
  • [ 117011-70-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1989, vol. 32, # 10, p. 2352 - 2357
  • 9
  • [ 79925-16-9 ]
  • [ 117011-70-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1989, vol. 32, # 10, p. 2352 - 2357
  • 10
  • [ 103-90-2 ]
  • [ 117011-70-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 2, p. 752 - 757
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