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[ CAS No. 17398-16-2 ] {[proInfo.proName]}

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Chemical Structure| 17398-16-2
Chemical Structure| 17398-16-2
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Product Details of [ 17398-16-2 ]

CAS No. :17398-16-2 MDL No. :MFCD08457808
Formula : C9H14N2 Boiling Point : -
Linear Structure Formula :- InChI Key :FPOLJKZKOKXIFE-UHFFFAOYSA-N
M.W : 150.22 Pubchem ID :28518
Synonyms :

Calculated chemistry of [ 17398-16-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.7
TPSA : 25.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 1.96
Log Po/w (MLOGP) : 0.87
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 0.834 mg/ml ; 0.00555 mol/l
Class : Soluble
Log S (Ali) : -1.98
Solubility : 1.57 mg/ml ; 0.0104 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.59
Solubility : 0.0389 mg/ml ; 0.000259 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 17398-16-2 ]

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

Application In Synthesis of [ 17398-16-2 ]

* 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 [ 17398-16-2 ]
  • Downstream synthetic route of [ 17398-16-2 ]

[ 17398-16-2 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 492-62-6 ]
  • [ 56-87-1 ]
  • [ 56-40-6 ]
  • [ 290-37-9 ]
  • [ 5910-89-4 ]
  • [ 13925-00-3 ]
  • [ 13360-65-1 ]
  • [ 17398-16-2 ]
  • [ 13925-07-0 ]
  • [ 13925-09-2 ]
  • [ 13925-08-1 ]
  • [ 13360-64-0 ]
  • [ 15707-34-3 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 18, p. 4697 - 4708
  • 2
  • [ 68303-35-5 ]
  • [ 74-96-4 ]
  • [ 17398-16-2 ]
Reference: [1] European Journal of Organic Chemistry, 2010, # 14, p. 2687 - 2695
  • 3
  • [ 103404-72-4 ]
  • [ 78-98-8 ]
  • [ 109-08-0 ]
  • [ 123-32-0 ]
  • [ 5910-89-4 ]
  • [ 13360-65-1 ]
  • [ 108-50-9 ]
  • [ 14667-55-1 ]
  • [ 17398-16-2 ]
  • [ 13925-07-0 ]
  • [ 15707-34-3 ]
  • [ 18433-97-1 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
  • 4
  • [ 106325-92-2 ]
  • [ 78-98-8 ]
  • [ 123-32-0 ]
  • [ 5910-89-4 ]
  • [ 13360-65-1 ]
  • [ 108-50-9 ]
  • [ 14667-55-1 ]
  • [ 17398-16-2 ]
  • [ 13925-07-0 ]
  • [ 22047-26-3 ]
  • [ 22047-27-4 ]
  • [ 15707-34-3 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
  • 5
  • [ 56-87-1 ]
  • [ 56-86-0 ]
  • [ 78-98-8 ]
  • [ 123-32-0 ]
  • [ 5910-89-4 ]
  • [ 108-50-9 ]
  • [ 55138-72-2 ]
  • [ 55138-74-4 ]
  • [ 14667-55-1 ]
  • [ 17398-16-2 ]
  • [ 22047-27-4 ]
  • [ 15707-34-3 ]
  • [ 18433-97-1 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
  • 6
  • [ 56-87-1 ]
  • [ 63-91-2 ]
  • [ 78-98-8 ]
  • [ 109-08-0 ]
  • [ 123-32-0 ]
  • [ 5910-89-4 ]
  • [ 13360-65-1 ]
  • [ 108-50-9 ]
  • [ 55138-72-2 ]
  • [ 14667-55-1 ]
  • [ 17398-16-2 ]
  • [ 13925-07-0 ]
  • [ 15707-34-3 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
  • 7
  • [ 492-62-6 ]
  • [ 56-40-6 ]
  • [ 290-37-9 ]
  • [ 5910-89-4 ]
  • [ 17398-16-2 ]
  • [ 13925-08-1 ]
  • [ 13360-64-0 ]
  • [ 15707-34-3 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 18, p. 4697 - 4708
  • 8
  • [ 56-87-1 ]
  • [ 56-40-6 ]
  • [ 78-98-8 ]
  • [ 5910-89-4 ]
  • [ 13360-65-1 ]
  • [ 17398-16-2 ]
  • [ 13925-07-0 ]
  • [ 22047-26-3 ]
  • [ 22047-27-4 ]
  • [ 13360-64-0 ]
  • [ 15707-34-3 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 18, p. 4697 - 4708
  • 9
  • [ 492-62-6 ]
  • [ 56-87-1 ]
  • [ 56-40-6 ]
  • [ 290-37-9 ]
  • [ 5910-89-4 ]
  • [ 13925-00-3 ]
  • [ 13360-65-1 ]
  • [ 17398-16-2 ]
  • [ 13925-07-0 ]
  • [ 13925-09-2 ]
  • [ 13925-08-1 ]
  • [ 13360-64-0 ]
  • [ 15707-34-3 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 18, p. 4697 - 4708
  • 10
  • [ 103404-72-4 ]
  • [ 78-98-8 ]
  • [ 109-08-0 ]
  • [ 123-32-0 ]
  • [ 5910-89-4 ]
  • [ 13360-65-1 ]
  • [ 108-50-9 ]
  • [ 14667-55-1 ]
  • [ 17398-16-2 ]
  • [ 13925-07-0 ]
  • [ 15707-34-3 ]
  • [ 18433-97-1 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
  • 11
  • [ 106325-92-2 ]
  • [ 78-98-8 ]
  • [ 123-32-0 ]
  • [ 5910-89-4 ]
  • [ 13360-65-1 ]
  • [ 108-50-9 ]
  • [ 14667-55-1 ]
  • [ 17398-16-2 ]
  • [ 13925-07-0 ]
  • [ 22047-26-3 ]
  • [ 22047-27-4 ]
  • [ 15707-34-3 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
  • 12
  • [ 56-87-1 ]
  • [ 63-91-2 ]
  • [ 78-98-8 ]
  • [ 109-08-0 ]
  • [ 123-32-0 ]
  • [ 5910-89-4 ]
  • [ 13360-65-1 ]
  • [ 108-50-9 ]
  • [ 55138-72-2 ]
  • [ 14667-55-1 ]
  • [ 17398-16-2 ]
  • [ 13925-07-0 ]
  • [ 15707-34-3 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
  • 13
  • [ 56-87-1 ]
  • [ 56-40-6 ]
  • [ 78-98-8 ]
  • [ 5910-89-4 ]
  • [ 13360-65-1 ]
  • [ 17398-16-2 ]
  • [ 13925-07-0 ]
  • [ 22047-26-3 ]
  • [ 22047-27-4 ]
  • [ 13360-64-0 ]
  • [ 15707-34-3 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 18, p. 4697 - 4708
  • 14
  • [ 492-62-6 ]
  • [ 56-87-1 ]
  • [ 56-40-6 ]
  • [ 290-37-9 ]
  • [ 5910-89-4 ]
  • [ 13925-00-3 ]
  • [ 13360-65-1 ]
  • [ 17398-16-2 ]
  • [ 13925-07-0 ]
  • [ 13925-09-2 ]
  • [ 13925-08-1 ]
  • [ 13360-64-0 ]
  • [ 15707-34-3 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 18, p. 4697 - 4708
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