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[ CAS No. 56961-26-3 ] {[proInfo.proName]}

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Chemical Structure| 56961-26-3
Chemical Structure| 56961-26-3
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Product Details of [ 56961-26-3 ]

CAS No. :56961-26-3 MDL No. :MFCD00672931
Formula : C7H4BrClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SITHNMNGOHVILG-UHFFFAOYSA-N
M.W : 235.46 Pubchem ID :33123
Synonyms :

Calculated chemistry of [ 56961-26-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.11
TPSA : 37.3 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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 2.8
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 2.51

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.38
Solubility : 0.0976 mg/ml ; 0.000414 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.146 mg/ml ; 0.000618 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.134 mg/ml ; 0.000568 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 56961-26-3 ]

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 [ 56961-26-3 ]

* 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 [ 56961-26-3 ]
  • Downstream synthetic route of [ 56961-26-3 ]

[ 56961-26-3 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 56961-26-3 ]
  • [ 27007-53-0 ]
Reference: [1] Patent: US2002/119992, 2002, A1,
  • 2
  • [ 124-38-9 ]
  • [ 104514-49-0 ]
  • [ 93224-85-2 ]
  • [ 56961-26-3 ]
Reference: [1] Synlett, 2006, # 12, p. 1948 - 1952
[2] Magnetic Resonance in Chemistry, 2006, vol. 44, # 11, p. 1041 - 1043
  • 3
  • [ 56961-26-3 ]
  • [ 21739-93-5 ]
Reference: [1] Patent: US2002/193398, 2002, A1,
[2] Patent: US2002/119992, 2002, A1,
  • 4
  • [ 694-80-4 ]
  • [ 124-38-9 ]
  • [ 56961-27-4 ]
  • [ 56961-26-3 ]
Reference: [1] Tetrahedron Letters, 1997, vol. 38, # 9, p. 1559 - 1562
  • 5
  • [ 535-80-8 ]
  • [ 56961-26-3 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 5, p. 2030 - 2033
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1995, # 10, p. 1265 - 1272
[3] Bulletin de la Societe Chimique de France, 1996, vol. 133, # 2, p. 133 - 141
[4] Tetrahedron Letters, 1995, vol. 36, # 6, p. 881 - 884
  • 6
  • [ 124-38-9 ]
  • [ 104514-49-0 ]
  • [ 93224-85-2 ]
  • [ 56961-26-3 ]
Reference: [1] Synlett, 2006, # 12, p. 1948 - 1952
[2] Magnetic Resonance in Chemistry, 2006, vol. 44, # 11, p. 1041 - 1043
  • 7
  • [ 694-80-4 ]
  • [ 124-38-9 ]
  • [ 56961-27-4 ]
  • [ 56961-26-3 ]
Reference: [1] Tetrahedron Letters, 1997, vol. 38, # 9, p. 1559 - 1562
  • 8
  • [ 69190-56-3 ]
  • [ 56961-26-3 ]
Reference: [1] Journal of the Chemical Society, 1904, vol. 85, p. 1269
  • 9
  • [ 570-24-1 ]
  • [ 56961-26-3 ]
Reference: [1] Journal of the Chemical Society, 1904, vol. 85, p. 1269
  • 10
  • [ 56961-26-3 ]
  • [ 96558-73-5 ]
Reference: [1] Patent: US2007/112012, 2007, A1, . Location in patent: Page/Page column 27
[2] Patent: WO2013/148603, 2013, A1,
  • 11
  • [ 56961-26-3 ]
  • [ 439117-38-1 ]
Reference: [1] Patent: US2002/119992, 2002, A1,
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