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[ CAS No. 68208-25-3 ] {[proInfo.proName]}

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Chemical Structure| 68208-25-3
Chemical Structure| 68208-25-3
Structure of 68208-25-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 68208-25-3 ]

CAS No. :68208-25-3 MDL No. :MFCD03412790
Formula : C9H12ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :YQMOQQKIRFWPQL-UHFFFAOYSA-N
M.W : 185.65 Pubchem ID :5238060
Synonyms :

Calculated chemistry of [ 68208-25-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.9
TPSA : 46.25 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) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 1.12
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.87
Solubility : 2.51 mg/ml ; 0.0135 mol/l
Class : Very soluble
Log S (Ali) : -1.68
Solubility : 3.84 mg/ml ; 0.0207 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.214 mg/ml ; 0.00115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 68208-25-3 ]

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 [ 68208-25-3 ]

* 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 [ 68208-25-3 ]
  • Downstream synthetic route of [ 68208-25-3 ]

[ 68208-25-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 68208-21-9 ]
  • [ 68208-25-3 ]
Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 7, p. 1503 - 1505
  • 2
  • [ 587-04-2 ]
  • [ 68208-25-3 ]
Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 7, p. 1503 - 1505
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