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[ CAS No. 937-16-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 937-16-6
Chemical Structure| 937-16-6
Chemical Structure| 937-16-6
Structure of 937-16-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 937-16-6 ]

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Product Details of [ 937-16-6 ]

CAS No. :937-16-6 MDL No. :MFCD06200907
Formula : C6H5Br2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ISQWCRSAYRXYRS-UHFFFAOYSA-N
M.W : 282.92 Pubchem ID :324097
Synonyms :

Calculated chemistry of [ 937-16-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.47
TPSA : 42.09 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) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 2.63
Consensus Log Po/w : 2.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.102 mg/ml ; 0.000361 mol/l
Class : Soluble
Log S (Ali) : -3.14
Solubility : 0.203 mg/ml ; 0.000719 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.117 mg/ml ; 0.000412 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.14

Safety of [ 937-16-6 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 937-16-6 ]

* 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 [ 937-16-6 ]
  • Downstream synthetic route of [ 937-16-6 ]

[ 937-16-6 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 1193-62-0 ]
  • [ 934-05-4 ]
  • [ 934-07-6 ]
  • [ 937-16-6 ]
Reference: [1] Dalton Transactions, 2013, vol. 42, # 33, p. 11926 - 11940
[2] Green Chemistry, 2011, vol. 13, # 1, p. 102 - 108
[3] Tetrahedron, 2011, vol. 67, # 22, p. 4048 - 4054
  • 2
  • [ 1193-62-0 ]
  • [ 1198-67-0 ]
  • [ 934-05-4 ]
  • [ 937-16-6 ]
Reference: [1] Tetrahedron, 2011, vol. 67, # 22, p. 4048 - 4054
  • 3
  • [ 35302-72-8 ]
  • [ 1198-67-0 ]
  • [ 934-05-4 ]
  • [ 937-16-6 ]
Reference: [1] Tetrahedron, 2011, vol. 67, # 22, p. 4048 - 4054
  • 4
  • [ 35302-72-8 ]
  • [ 934-05-4 ]
  • [ 934-07-6 ]
  • [ 937-16-6 ]
Reference: [1] Tetrahedron, 2011, vol. 67, # 22, p. 4048 - 4054
  • 5
  • [ 1193-62-0 ]
  • [ 934-05-4 ]
  • [ 934-07-6 ]
  • [ 937-16-6 ]
Reference: [1] Dalton Transactions, 2013, vol. 42, # 33, p. 11926 - 11940
[2] Green Chemistry, 2011, vol. 13, # 1, p. 102 - 108
[3] Tetrahedron, 2011, vol. 67, # 22, p. 4048 - 4054
  • 6
  • [ 35302-72-8 ]
  • [ 934-05-4 ]
  • [ 934-07-6 ]
  • [ 937-16-6 ]
Reference: [1] Tetrahedron, 2011, vol. 67, # 22, p. 4048 - 4054
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