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[ CAS No. 473732-59-1 ] {[proInfo.proName]}

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 473732-59-1
Chemical Structure| 473732-59-1
Chemical Structure| 473732-59-1
Structure of 473732-59-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 473732-59-1 ]

CAS No. :473732-59-1 MDL No. :MFCD07784289
Formula : C10H12F3N Boiling Point : -
Linear Structure Formula :- InChI Key :ZZTDGFLVDISOIK-UHFFFAOYSA-N
M.W : 203.20 Pubchem ID :19595567
Synonyms :

Calculated chemistry of [ 473732-59-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.73
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 2.59
Log Po/w (WLOGP) : 3.94
Log Po/w (MLOGP) : 3.19
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.287 mg/ml ; 0.00141 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.333 mg/ml ; 0.00164 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0344 mg/ml ; 0.000169 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 473732-59-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501 UN#:2735
Hazard Statements:H302-H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 473732-59-1 ]

* 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 [ 473732-59-1 ]
  • Downstream synthetic route of [ 473732-59-1 ]

[ 473732-59-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1533-03-5 ]
  • [ 473732-59-1 ]
Reference: [1] Green Chemistry, 2017, vol. 19, # 2, p. 474 - 480
[2] Science, 2017, vol. 358, # 6361, p. 326 - 332
  • 2
  • [ 618-97-3 ]
  • [ 473732-59-1 ]
Reference: [1] Green Chemistry, 2017, vol. 19, # 2, p. 474 - 480
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