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[ CAS No. 67848-71-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 67848-71-9
Chemical Structure| 67848-71-9
Chemical Structure| 67848-71-9
Structure of 67848-71-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 67848-71-9 ]

CAS No. :67848-71-9 MDL No. :MFCD00510091
Formula : C12H16ClN Boiling Point : -
Linear Structure Formula :- InChI Key :HEDDTLVBWCOBRG-UHFFFAOYSA-N
M.W : 209.72 Pubchem ID :3015119
Synonyms :

Calculated chemistry of [ 67848-71-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.94
TPSA : 3.24 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.63
Log Po/w (XLOGP3) : 2.9
Log Po/w (WLOGP) : 2.36
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.15
Solubility : 0.148 mg/ml ; 0.000704 mol/l
Class : Soluble
Log S (Ali) : -2.63
Solubility : 0.493 mg/ml ; 0.00235 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.92
Solubility : 0.0253 mg/ml ; 0.000121 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 67848-71-9 ]

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 [ 67848-71-9 ]

* 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 [ 67848-71-9 ]
  • Downstream synthetic route of [ 67848-71-9 ]

[ 67848-71-9 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 50-00-0 ]
  • [ 3287-99-8 ]
  • [ 762-72-1 ]
  • [ 67848-71-9 ]
Reference: [1] Journal of the American Chemical Society, 1986, vol. 108, # 12, p. 3512 - 3513
  • 2
  • [ 127073-71-6 ]
  • [ 67848-71-9 ]
Reference: [1] Tetrahedron Letters, 1989, vol. 30, # 37, p. 4973 - 4976
  • 3
  • [ 50-00-0 ]
  • [ 88381-98-0 ]
  • [ 67848-71-9 ]
Reference: [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 9, p. 2012 - 2022
  • 4
  • [ 50-00-0 ]
  • [ 88381-98-0 ]
  • [ 67848-71-9 ]
  • [ 4727-72-4 ]
Reference: [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 9, p. 2012 - 2022
  • 5
  • [ 4727-72-4 ]
  • [ 67848-71-9 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 26, p. 4873 - 4876
  • 6
  • [ 111184-83-9 ]
  • [ 762-72-1 ]
  • [ 67848-71-9 ]
Reference: [1] Journal of Organic Chemistry, 1999, vol. 64, # 9, p. 3328 - 3331
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