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[ CAS No. 141474-37-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 141474-37-5
Chemical Structure| 141474-37-5
Chemical Structure| 141474-37-5
Structure of 141474-37-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 141474-37-5 ]

CAS No. :141474-37-5 MDL No. :MFCD00042230
Formula : C6H4Br2FN Boiling Point : -
Linear Structure Formula :- InChI Key :YJLXEKFYZIBUPJ-UHFFFAOYSA-N
M.W : 268.91 Pubchem ID :2736765
Synonyms :

Calculated chemistry of [ 141474-37-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.2
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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 2.72
Log Po/w (WLOGP) : 3.36
Log Po/w (MLOGP) : 3.41
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.66
Solubility : 0.0582 mg/ml ; 0.000216 mol/l
Class : Soluble
Log S (Ali) : -2.92
Solubility : 0.323 mg/ml ; 0.0012 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.02
Solubility : 0.0255 mg/ml ; 0.0000948 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.55

Safety of [ 141474-37-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 141474-37-5 ]

* 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 [ 141474-37-5 ]
  • Downstream synthetic route of [ 141474-37-5 ]

[ 141474-37-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 348-54-9 ]
  • [ 367-24-8 ]
  • [ 141474-37-5 ]
  • [ 65896-11-9 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 7, p. 2870 - 2873
  • 2
  • [ 348-54-9 ]
  • [ 367-24-8 ]
  • [ 141474-37-5 ]
  • [ 65896-11-9 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 7, p. 2870 - 2873
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