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[ CAS No. 99329-53-0 ] {[proInfo.proName]}

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Chemical Structure| 99329-53-0
Chemical Structure| 99329-53-0
Structure of 99329-53-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 99329-53-0 ]

CAS No. :99329-53-0 MDL No. :MFCD03839906
Formula : C11H14ClN Boiling Point : -
Linear Structure Formula :- InChI Key :XCXYPQUVIZEIMX-UHFFFAOYSA-N
M.W : 195.69 Pubchem ID :4172971
Synonyms :

Calculated chemistry of [ 99329-53-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.25
TPSA : 12.03 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) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 2.43
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 3.37
Consensus Log Po/w : 2.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.0
Solubility : 0.194 mg/ml ; 0.000989 mol/l
Class : Soluble
Log S (Ali) : -2.56
Solubility : 0.534 mg/ml ; 0.00273 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.23
Solubility : 0.0116 mg/ml ; 0.0000594 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 99329-53-0 ]

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 [ 99329-53-0 ]

* 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 [ 99329-53-0 ]
  • Downstream synthetic route of [ 99329-53-0 ]

[ 99329-53-0 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 694-05-3 ]
  • [ 108-90-7 ]
  • [ 26905-02-2 ]
  • [ 100129-35-9 ]
  • [ 99329-53-0 ]
Reference: [1] Tetrahedron Letters, 2001, vol. 42, # 34, p. 5821 - 5823
  • 2
  • [ 694-05-3 ]
  • [ 108-90-7 ]
  • [ 26905-02-2 ]
  • [ 100129-35-9 ]
  • [ 99329-53-0 ]
Reference: [1] Tetrahedron Letters, 2001, vol. 42, # 34, p. 5821 - 5823
  • 3
  • [ 113675-65-3 ]
  • [ 99329-53-0 ]
Reference: [1] European Journal of Medicinal Chemistry, 1987, vol. 22, p. 337 - 346
  • 4
  • [ 4759-58-4 ]
  • [ 99329-53-0 ]
Reference: [1] European Journal of Medicinal Chemistry, 1987, vol. 22, p. 337 - 346
  • 5
  • [ 138647-49-1 ]
  • [ 99329-53-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 10, p. 1731 - 1735
  • 6
  • [ 63503-60-6 ]
  • [ 99329-53-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 10, p. 1731 - 1735
  • 7
  • [ 358722-20-0 ]
  • [ 99329-53-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 10, p. 1731 - 1735
  • 8
  • [ 694-05-3 ]
  • [ 108-90-7 ]
  • [ 26905-02-2 ]
  • [ 100129-35-9 ]
  • [ 99329-53-0 ]
Reference: [1] Tetrahedron Letters, 2001, vol. 42, # 34, p. 5821 - 5823
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