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[ CAS No. 174603-49-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 174603-49-7
Chemical Structure| 174603-49-7
Chemical Structure| 174603-49-7
Structure of 174603-49-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 174603-49-7 ]

CAS No. :174603-49-7 MDL No. :MFCD12828310
Formula : C9H6ClFO Boiling Point : -
Linear Structure Formula :- InChI Key :JVRRTZQZQGXYPJ-UHFFFAOYSA-N
M.W :184.59 Pubchem ID :11008611
Synonyms :

Calculated chemistry of [ 174603-49-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.46
TPSA : 17.07 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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.39
Log Po/w (WLOGP) : 3.03
Log Po/w (MLOGP) : 2.69
Log Po/w (SILICOS-IT) : 3.78
Consensus Log Po/w : 2.78

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.255 mg/ml ; 0.00138 mol/l
Class : Soluble
Log S (Ali) : -2.39
Solubility : 0.752 mg/ml ; 0.00408 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.01
Solubility : 0.018 mg/ml ; 0.0000973 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 174603-49-7 ]

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 [ 174603-49-7 ]

* 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 [ 174603-49-7 ]
  • Downstream synthetic route of [ 174603-49-7 ]

[ 174603-49-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 348-62-9 ]
  • [ 174603-49-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 3, p. 409 - 416
  • 2
  • [ 500102-63-6 ]
  • [ 174603-49-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 3, p. 409 - 416
  • 3
  • [ 154267-22-8 ]
  • [ 174603-49-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 3, p. 409 - 416
  • 4
  • [ 174603-48-6 ]
  • [ 174603-49-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 3, p. 409 - 416
[2] Patent: US5708033, 1998, A,
  • 5
  • [ 377083-98-2 ]
  • [ 174603-49-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 3, p. 409 - 416
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