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[ CAS No. 3430-15-7 ] {[proInfo.proName]}

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Chemical Structure| 3430-15-7
Chemical Structure| 3430-15-7
Structure of 3430-15-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3430-15-7 ]

CAS No. :3430-15-7 MDL No. :MFCD01646071
Formula : C6H4Br3N Boiling Point : -
Linear Structure Formula :- InChI Key :KAPFOLXHCWBEEQ-UHFFFAOYSA-N
M.W : 329.82 Pubchem ID :548487
Synonyms :

Calculated chemistry of [ 3430-15-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.3
TPSA : 12.89 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) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.6
Log Po/w (XLOGP3) : 3.66
Log Po/w (WLOGP) : 3.68
Log Po/w (MLOGP) : 3.05
Log Po/w (SILICOS-IT) : 3.85
Consensus Log Po/w : 3.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.63
Solubility : 0.00765 mg/ml ; 0.0000232 mol/l
Class : Moderately soluble
Log S (Ali) : -3.62
Solubility : 0.0791 mg/ml ; 0.00024 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.94
Solubility : 0.00377 mg/ml ; 0.0000114 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 3430-15-7 ]

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 [ 3430-15-7 ]

* 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 [ 3430-15-7 ]
  • Downstream synthetic route of [ 3430-15-7 ]

[ 3430-15-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 3279-76-3 ]
  • [ 5315-25-3 ]
  • [ 3430-15-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1934, vol. 53, p. 417,420
  • 2
  • [ 1824-81-3 ]
  • [ 3430-15-7 ]
Reference: [1] Patent: US2002/173490, 2002, A1,
[2] Patent: US6756360, 2004, B1, . Location in patent: Page column 146
[3] Patent: US6489476, 2002, B1,
  • 3
  • [ 3279-76-3 ]
  • [ 5315-25-3 ]
  • [ 3430-15-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1934, vol. 53, p. 417,420
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