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[ CAS No. 79406-57-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 79406-57-8
Chemical Structure| 79406-57-8
Chemical Structure| 79406-57-8
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Product Details of [ 79406-57-8 ]

CAS No. :79406-57-8 MDL No. :MFCD00122619
Formula : C8H8ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :CELXPDXOZXEXJX-UHFFFAOYSA-N
M.W : 169.61 Pubchem ID :2778325
Synonyms :

Calculated chemistry of [ 79406-57-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.05
TPSA : 43.09 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) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 2.13
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 2.07
Consensus Log Po/w : 1.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.566 mg/ml ; 0.00334 mol/l
Class : Soluble
Log S (Ali) : -2.51
Solubility : 0.523 mg/ml ; 0.00309 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.176 mg/ml ; 0.00104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.1

Safety of [ 79406-57-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 79406-57-8 ]

* 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 [ 79406-57-8 ]
  • Downstream synthetic route of [ 79406-57-8 ]

[ 79406-57-8 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 79406-57-8 ]
  • [ 2642-63-9 ]
Reference: [1] Journal of Organic Chemistry, 1946, vol. 11, p. 405,412
  • 2
  • [ 5465-65-6 ]
  • [ 79406-57-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 21, p. 5729 - 5733
[2] Justus Liebigs Annalen der Chemie, 1961, vol. 641, p. 81 - 94
[3] Journal of Medicinal Chemistry, 1997, vol. 40, # 26, p. 4281 - 4289
[4] Patent: US4312990, 1982, A,
[5] Journal of Medicinal Chemistry, 2015, vol. 58, # 3, p. 1281 - 1297
[6] Applied Catalysis A: General, 2017, vol. 537, p. 50 - 58
  • 3
  • [ 5465-65-6 ]
  • [ 7732-18-5 ]
  • [ 79406-57-8 ]
Reference: [1] Patent: US5744643, 1998, A,
[2] Patent: US5744643, 1998, A,
  • 4
  • [ 5465-65-6 ]
  • [ 79406-57-8 ]
Reference: [1] Tetrahedron Letters, 1995, vol. 36, # 51, p. 9305 - 9308
  • 5
  • [ 2840-28-0 ]
  • [ 79406-57-8 ]
Reference: [1] Chemistry - An Asian Journal, 2015, vol. 10, # 6, p. 1286 - 1290
  • 6
  • [ 5465-65-6 ]
  • [ 7772-99-8 ]
  • [ 79406-57-8 ]
Reference: [1] Patent: US6037362, 2000, A,
  • 7
  • [ 99-91-2 ]
  • [ 79406-57-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1961, vol. 641, p. 81 - 94
  • 8
  • [ 79406-57-8 ]
  • [ 23082-51-1 ]
Reference: [1] Journal of the Chemical Society, 1947, p. 227,232
[2] Journal of the Chemical Society, 1947, p. 227,232
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