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[ CAS No. 66522-06-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 66522-06-3
Chemical Structure| 66522-06-3
Chemical Structure| 66522-06-3
Structure of 66522-06-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 66522-06-3 ]

CAS No. :66522-06-3 MDL No. :MFCD12402334
Formula : C8H11ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :LBSVYOFARGFLFV-UHFFFAOYSA-N
M.W : 170.64 Pubchem ID :12450625
Synonyms :

Calculated chemistry of [ 66522-06-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.31
TPSA : 25.78 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) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.32
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 2.43
Log Po/w (MLOGP) : 1.54
Log Po/w (SILICOS-IT) : 2.57
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.04
Solubility : 0.154 mg/ml ; 0.000904 mol/l
Class : Soluble
Log S (Ali) : -3.07
Solubility : 0.145 mg/ml ; 0.00085 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.47
Solubility : 0.0574 mg/ml ; 0.000337 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 66522-06-3 ]

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

Application In Synthesis of [ 66522-06-3 ]

* 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 [ 66522-06-3 ]
  • Downstream synthetic route of [ 66522-06-3 ]

[ 66522-06-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1722-12-9 ]
  • [ 594-19-4 ]
  • [ 66522-06-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 10, p. 2800 - 2803
[2] Patent: US2006/69110, 2006, A1, . Location in patent: Page/Page column 70
  • 2
  • [ 1722-12-9 ]
  • [ 75-98-9 ]
  • [ 66522-06-3 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 9, p. 2750 - 2755
[2] Dalton Transactions, 2018, vol. 47, # 34, p. 11942 - 11952
  • 3
  • [ 1722-12-9 ]
  • [ 815-17-8 ]
  • [ 66522-06-3 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 9, p. 2750 - 2755
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