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[ CAS No. 3380-34-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3380-34-5
Chemical Structure| 3380-34-5
Structure of 3380-34-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3380-34-5 ]

CAS No. :3380-34-5 MDL No. :MFCD00800992
Formula : C12H7Cl3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XEFQLINVKFYRCS-UHFFFAOYSA-N
M.W : 289.54 Pubchem ID :5564
Synonyms :
Irgasan;Cloxifenolum

Calculated chemistry of [ 3380-34-5 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.01
TPSA : 29.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.98
Log Po/w (XLOGP3) : 4.76
Log Po/w (WLOGP) : 5.14
Log Po/w (MLOGP) : 4.28
Log Po/w (SILICOS-IT) : 4.43
Consensus Log Po/w : 4.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.02
Solubility : 0.00274 mg/ml ; 0.00000946 mol/l
Class : Moderately soluble
Log S (Ali) : -5.11
Solubility : 0.00225 mg/ml ; 0.00000777 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.92
Solubility : 0.000347 mg/ml ; 0.0000012 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 3380-34-5 ]

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 [ 3380-34-5 ]

* 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 [ 3380-34-5 ]
  • Downstream synthetic route of [ 3380-34-5 ]

[ 3380-34-5 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 88-12-0 ]
  • [ 156722-99-5 ]
  • [ 3380-34-5 ]
Reference: [1] Patent: US6315987, 2001, B1,
  • 2
  • [ 15687-27-1 ]
  • [ 3380-34-5 ]
Reference: [1] Patent: US2011/230561, 2011, A1,
  • 3
  • [ 103-90-2 ]
  • [ 3380-34-5 ]
Reference: [1] Patent: US2011/230561, 2011, A1,
  • 4
  • [ 71-23-8 ]
  • [ 56101-99-6 ]
  • [ 3380-34-5 ]
Reference: [1] Patent: EP983335, 2005, B1,
  • 5
  • [ 106-46-7 ]
  • [ 3380-34-5 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 16, p. 8084 - 8095
  • 6
  • [ 89-61-2 ]
  • [ 3380-34-5 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 16, p. 8084 - 8095
  • 7
  • [ 135-12-6 ]
  • [ 3380-34-5 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 16, p. 8084 - 8095
  • 8
  • [ 121-27-7 ]
  • [ 3380-34-5 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 16, p. 8084 - 8095
  • 9
  • [ 59039-21-3 ]
  • [ 3380-34-5 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 16, p. 8084 - 8095
  • 10
  • [ 371914-92-0 ]
  • [ 3380-34-5 ]
Reference: [1] Antimicrobial Agents and Chemotherapy, 2002, vol. 46, # 5, p. 1262 - 1268
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