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[ CAS No. 68050-37-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 68050-37-3
Chemical Structure| 68050-37-3
Chemical Structure| 68050-37-3
Structure of 68050-37-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 68050-37-3 ]

CAS No. :68050-37-3 MDL No. :MFCD16659152
Formula : C9H7ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :LFNYFPRSHXRDDH-UHFFFAOYSA-N
M.W : 178.62 Pubchem ID :14067426
Synonyms :

Calculated chemistry of [ 68050-37-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.16
TPSA : 38.91 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) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.12
Solubility : 0.135 mg/ml ; 0.000758 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.209 mg/ml ; 0.00117 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.96
Solubility : 0.0198 mg/ml ; 0.000111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 68050-37-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 68050-37-3 ]

* 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 [ 68050-37-3 ]
  • Downstream synthetic route of [ 68050-37-3 ]

[ 68050-37-3 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 59412-12-3 ]
  • [ 68050-37-3 ]
Reference: [1] Journal of the American Chemical Society, 2005, vol. 127, # 36, p. 12657 - 12665
  • 2
  • [ 6361-22-4 ]
  • [ 68050-37-3 ]
Reference: [1] Patent: US2003/144507, 2003, A1,
[2] Patent: EP1258252, 2002, A1,
[3] Patent: US2004/18192, 2004, A1,
  • 3
  • [ 23981-22-8 ]
  • [ 68050-37-3 ]
Reference: [1] Journal of the American Chemical Society, 2005, vol. 127, # 36, p. 12657 - 12665
  • 4
  • [ 769-11-9 ]
  • [ 107-13-1 ]
  • [ 68050-37-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 6, p. 1098 - 1115
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