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[ CAS No. 27333-50-2 ] {[proInfo.proName]}

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Chemical Structure| 27333-50-2
Chemical Structure| 27333-50-2
Structure of 27333-50-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 27333-50-2 ]

CAS No. :27333-50-2 MDL No. :MFCD00013319
Formula : C22H19ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :VODQUQTUKIYWSU-UHFFFAOYSA-N
M.W : 362.85 Pubchem ID :2817364
Synonyms :

Calculated chemistry of [ 27333-50-2 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.23
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 114.92
TPSA : 24.83 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.68
Log Po/w (XLOGP3) : 5.7
Log Po/w (WLOGP) : 4.95
Log Po/w (MLOGP) : 4.45
Log Po/w (SILICOS-IT) : 5.39
Consensus Log Po/w : 4.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.14
Solubility : 0.000265 mg/ml ; 0.000000731 mol/l
Class : Poorly soluble
Log S (Ali) : -5.99
Solubility : 0.000373 mg/ml ; 0.00000103 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.01
Solubility : 0.00000355 mg/ml ; 0.0000000098 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.57

Safety of [ 27333-50-2 ]

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 [ 27333-50-2 ]

* 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 [ 27333-50-2 ]
  • Downstream synthetic route of [ 27333-50-2 ]

[ 27333-50-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 6872-17-9 ]
  • [ 2834-92-6 ]
  • [ 27333-50-2 ]
Reference: [1] Tetrahedron, 1997, vol. 53, # 28, p. 9669 - 9678
  • 2
  • [ 6872-17-9 ]
  • [ 131-91-9 ]
  • [ 27333-50-2 ]
Reference: [1] Synthetic Communications, 2004, vol. 34, # 2, p. 315 - 322
[2] Bulletin des Societes Chimiques Belges, 1992, vol. 101, # 8, p. 719 - 740
[3] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 5, p. 1037 - 1045
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