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[ CAS No. 697-86-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 697-86-9
Chemical Structure| 697-86-9
Chemical Structure| 697-86-9
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Product Details of [ 697-86-9 ]

CAS No. :697-86-9 MDL No. :MFCD00040936
Formula : C6H4BrCl2N Boiling Point : -
Linear Structure Formula :- InChI Key :DTPADCOGQUOGHT-UHFFFAOYSA-N
M.W :240.91 Pubchem ID :2756901
Synonyms :

Calculated chemistry of [ 697-86-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.57
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 3.75
Log Po/w (WLOGP) : 3.35
Log Po/w (MLOGP) : 3.41
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 3.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.14
Solubility : 0.0174 mg/ml ; 0.0000724 mol/l
Class : Moderately soluble
Log S (Ali) : -3.99
Solubility : 0.0247 mg/ml ; 0.000103 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.13
Solubility : 0.0179 mg/ml ; 0.0000743 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.71

Safety of [ 697-86-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 697-86-9 ]

* 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 [ 697-86-9 ]
  • Downstream synthetic route of [ 697-86-9 ]

[ 697-86-9 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 697-86-9 ]
  • [ 101495-18-5 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 30, p. 12466 - 12469
[2] Journal of the American Chemical Society, 2012, vol. 134, # 43, p. 18147 - 18147,1
  • 2
  • [ 697-86-9 ]
  • [ 19752-55-7 ]
Reference: [1] Journal of the Chemical Society, 1901, vol. 79, p. 1303
[2] Journal of Organic Chemistry, 1995, vol. 60, # 6, p. 1713 - 1719
  • 3
  • [ 554-00-7 ]
  • [ 697-86-9 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 2000, # 6, p. 1113 - 1118
[2] Journal of Organic Chemistry, 1995, vol. 60, # 6, p. 1713 - 1719
[3] Journal of the Chemical Society, 1901, vol. 79, p. 818
[4] Journal of Chemical Research, 2004, # 10, p. 699 - 701
[5] Chemistry - A European Journal, 2011, vol. 17, # 49, p. 13665 - 13669
[6] Russian Journal of Applied Chemistry, 2011, vol. 84, # 10, p. 1748 - 1759
[7] Chinese Journal of Chemistry, 2018, vol. 36, # 9, p. 815 - 818
  • 4
  • [ 6975-29-7 ]
  • [ 697-86-9 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 1165
  • 5
  • [ 615-36-1 ]
  • [ 697-86-9 ]
Reference: [1] Journal of the Chemical Society, 1907, vol. 91, p. 1553
  • 6
  • [ 95-51-2 ]
  • [ 697-86-9 ]
Reference: [1] Journal of the Chemical Society, 1901, vol. 79, p. 818
  • 7
  • [ 874-18-0 ]
  • [ 112160-74-4 ]
  • [ 697-86-9 ]
Reference: [1] Journal of the Chemical Society, 1901, vol. 79, p. 818
  • 8
  • [ 6975-29-7 ]
  • [ 64-19-7 ]
  • [ 697-86-9 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 1165
  • 9
  • [ 7664-93-9 ]
  • [ 697-86-9 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 2861
  • 10
  • [ 67-66-3 ]
  • [ 874-18-0 ]
  • [ 112160-74-4 ]
  • [ 697-86-9 ]
Reference: [1] Journal of the Chemical Society, 1901, vol. 79, p. 818
  • 11
  • [ 7664-93-9 ]
  • [ 697-86-9 ]
  • [ 14414-36-9 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 2861
  • 12
  • [ 7664-93-9 ]
  • [ 697-86-9 ]
  • [ 46008-81-5 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 2861
  • 13
  • [ 697-86-9 ]
  • [ 81067-38-1 ]
Reference: [1] Patent: US6255307, 2001, B1,
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