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[ CAS No. 179022-43-6 ] {[proInfo.proName]}

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Chemical Structure| 179022-43-6
Chemical Structure| 179022-43-6
Structure of 179022-43-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 179022-43-6 ]

CAS No. :179022-43-6 MDL No. :MFCD19707653
Formula : C9H16ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KZTRYJKFHSPQLU-UHFFFAOYSA-N
M.W : 205.68 Pubchem ID :70701144
Synonyms :

Calculated chemistry of [ 179022-43-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.12
TPSA : 38.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.56
Log Po/w (WLOGP) : 1.11
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 1.01
Consensus Log Po/w : 1.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.97
Solubility : 2.22 mg/ml ; 0.0108 mol/l
Class : Very soluble
Log S (Ali) : -1.97
Solubility : 2.18 mg/ml ; 0.0106 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.25
Solubility : 11.6 mg/ml ; 0.0564 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.36

Safety of [ 179022-43-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 179022-43-6 ]

* 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 [ 179022-43-6 ]
  • Downstream synthetic route of [ 179022-43-6 ]

[ 179022-43-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 185099-67-6 ]
  • [ 179022-43-6 ]
Reference: [1] Patent: WO2016/138532, 2016, A1,
  • 2
  • [ 185099-68-7 ]
  • [ 179022-43-6 ]
Reference: [1] Patent: WO2016/138532, 2016, A1,
  • 3
  • [ 1204809-89-1 ]
  • [ 179022-43-6 ]
Reference: [1] Patent: WO2016/138532, 2016, A1,
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