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[ CAS No. 285991-71-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 285991-71-1
Chemical Structure| 285991-71-1
Chemical Structure| 285991-71-1
Structure of 285991-71-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 285991-71-1 ]

CAS No. :285991-71-1 MDL No. :MFCD16040003
Formula : C9H8ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SYUCKMHGOHWLJH-UHFFFAOYSA-N
M.W : 197.62 Pubchem ID :12163147
Synonyms :

Calculated chemistry of [ 285991-71-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.07
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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 2.03
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 1.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.56
Solubility : 0.545 mg/ml ; 0.00276 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 1.05 mg/ml ; 0.00533 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.59
Solubility : 0.0509 mg/ml ; 0.000258 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 285991-71-1 ]

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 [ 285991-71-1 ]

* 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 [ 285991-71-1 ]
  • Downstream synthetic route of [ 285991-71-1 ]

[ 285991-71-1 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 145887-88-3 ]
  • [ 285991-71-1 ]
YieldReaction ConditionsOperation in experiment
76.3% at 130 - 150℃; A mixture of 1 (IV series) and phosphorus pentacloride in molar ratio 1:1.1 was heated with reflux condenser at 130-150°C for15-20 min. After cooling, crashed ice was added. Precipitated crystals were filtered, washed with water and acetone and recrystallized from ethanol. Yield 76.3 percent
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 6, p. 1571 - 1580
  • 2
  • [ 854930-11-3 ]
  • [ 285991-71-1 ]
Reference: [1] Patent: WO2005/56524, 2005, A2, . Location in patent: Page/Page column 112-113
  • 3
  • [ 285991-68-6 ]
  • [ 285991-71-1 ]
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 19, p. 3423 - 3427
[2] Synlett, 2000, # 5, p. 625 - 626
  • 4
  • [ 16498-81-0 ]
  • [ 67-64-1 ]
  • [ 145887-88-3 ]
  • [ 285991-71-1 ]
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 22, p. 3811 - 3813
  • 5
  • [ 13332-71-3 ]
  • [ 285991-71-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 6, p. 1571 - 1580
  • 6
  • [ 1269593-14-7 ]
  • [ 285991-71-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 6, p. 1571 - 1580
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