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[ CAS No. 402-04-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 402-04-0
Chemical Structure| 402-04-0
Chemical Structure| 402-04-0
Structure of 402-04-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 402-04-0 ]

CAS No. :402-04-0 MDL No. :MFCD00673985
Formula : C7H3BrClF3 Boiling Point : -
Linear Structure Formula :- InChI Key :RVTIHGGJJMXISV-UHFFFAOYSA-N
M.W : 259.45 Pubchem ID :14273266
Synonyms :

Calculated chemistry of [ 402-04-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.15
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.42
Log Po/w (XLOGP3) : 4.13
Log Po/w (WLOGP) : 5.27
Log Po/w (MLOGP) : 4.66
Log Po/w (SILICOS-IT) : 4.17
Consensus Log Po/w : 4.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.35
Solubility : 0.0115 mg/ml ; 0.0000442 mol/l
Class : Moderately soluble
Log S (Ali) : -3.84
Solubility : 0.0378 mg/ml ; 0.000146 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.75
Solubility : 0.00456 mg/ml ; 0.0000176 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 402-04-0 ]

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 [ 402-04-0 ]

* 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 [ 402-04-0 ]
  • Downstream synthetic route of [ 402-04-0 ]

[ 402-04-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 98-15-7 ]
  • [ 402-04-0 ]
Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 1651
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