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[ CAS No. 17702-83-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 17702-83-9
Chemical Structure| 17702-83-9
Chemical Structure| 17702-83-9
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Product Details of [ 17702-83-9 ]

CAS No. :17702-83-9 MDL No. :MFCD00060523
Formula : C16H20BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LAMUQORCSIHVMC-UHFFFAOYSA-N
M.W : 338.24 Pubchem ID :253681
Synonyms :

Calculated chemistry of [ 17702-83-9 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 8
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 88.24
TPSA : 37.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.42
Log Po/w (XLOGP3) : 4.76
Log Po/w (WLOGP) : 3.64
Log Po/w (MLOGP) : 3.44
Log Po/w (SILICOS-IT) : 4.5
Consensus Log Po/w : 3.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.63
Solubility : 0.00793 mg/ml ; 0.0000234 mol/l
Class : Moderately soluble
Log S (Ali) : -5.28
Solubility : 0.00179 mg/ml ; 0.0000053 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.12
Solubility : 0.000256 mg/ml ; 0.000000757 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.22

Safety of [ 17702-83-9 ]

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 [ 17702-83-9 ]

* 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 [ 17702-83-9 ]
  • Downstream synthetic route of [ 17702-83-9 ]

[ 17702-83-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 4549-32-0 ]
  • [ 1074-82-4 ]
  • [ 17702-83-9 ]
Reference: [1] Archiv der Pharmazie, 2012, vol. 345, # 7, p. 509 - 516
[2] Patent: US5302593, 1994, A,
[3] Patent: EP575954, 1993, A1,
[4] Helvetica Chimica Acta, 2001, vol. 84, # 3, p. 678 - 689
[5] Bioorganic and Medicinal Chemistry, 1998, vol. 6, # 10, p. 1835 - 1850
[6] ChemBioChem, 2012, vol. 13, # 1, p. 157 - 165
[7] Journal of the American Chemical Society, 1946, vol. 68, p. 1568
[8] Justus Liebigs Annalen der Chemie, 1951, vol. 574, p. 131,139
[9] Bioorganic and Medicinal Chemistry Letters, 1998, vol. 8, # 6, p. 575 - 580
[10] Journal of Medicinal Chemistry, 2002, vol. 45, # 5, p. 1128 - 1141
[11] Organic Preparations and Procedures International, 2008, vol. 40, # 5, p. 499 - 504
[12] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 7, p. 1629 - 1637
[13] Archiv der Pharmazie, 2015, vol. 348, # 8, p. 556 - 563
[14] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 9, p. 2380 - 2382
[15] European Journal of Medicinal Chemistry, 2016, vol. 122, p. 17 - 26
[16] Patent: US2830008, 1956, ,
  • 2
  • [ 105264-63-9 ]
  • [ 17702-83-9 ]
Reference: [1] Patent: WO2010/142735, 2010, A1, . Location in patent: Page/Page column 31; 35
  • 3
  • [ 50816-19-8 ]
  • [ 17702-83-9 ]
Reference: [1] Patent: WO2010/142735, 2010, A1,
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