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[ CAS No. 178421-21-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 178421-21-1
Chemical Structure| 178421-21-1
Chemical Structure| 178421-21-1
Structure of 178421-21-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 178421-21-1 ]

CAS No. :178421-21-1 MDL No. :MFCD17011770
Formula : C9H10ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SBVZGBHQUUQLID-UHFFFAOYSA-N
M.W : 199.63 Pubchem ID :9837074
Synonyms :

Calculated chemistry of [ 178421-21-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.3
TPSA : 39.19 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) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 2.73
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 2.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.229 mg/ml ; 0.00115 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.124 mg/ml ; 0.000621 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.51
Solubility : 0.0611 mg/ml ; 0.000306 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 178421-21-1 ]

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 [ 178421-21-1 ]

* 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 [ 178421-21-1 ]
  • Downstream synthetic route of [ 178421-21-1 ]

[ 178421-21-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 64-17-5 ]
  • [ 178421-21-1 ]
Reference: [1] Patent: WO2011/109277, 2011, A1, . Location in patent: Page/Page column 72
  • 2
  • [ 125849-94-7 ]
  • [ 178421-21-1 ]
Reference: [1] Patent: WO2011/109277, 2011, A1,
  • 3
  • [ 64-17-5 ]
  • [ 125849-97-0 ]
  • [ 178421-21-1 ]
Reference: [1] Tetrahedron, 1996, vol. 52, # 20, p. 6997 - 7002
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