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[ CAS No. 13630-19-8 ] {[proInfo.proName]}

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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+
Chemical Structure| 13630-19-8
Chemical Structure| 13630-19-8
Structure of 13630-19-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 13630-19-8 ]

CAS No. :13630-19-8 MDL No. :MFCD00153204
Formula : C8H7F3 Boiling Point : -
Linear Structure Formula :- InChI Key :DVFVNJHIVAPTMS-UHFFFAOYSA-N
M.W : 160.14 Pubchem ID :2775324
Synonyms :

Calculated chemistry of [ 13630-19-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.41
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 3.17
Log Po/w (WLOGP) : 4.17
Log Po/w (MLOGP) : 3.68
Log Po/w (SILICOS-IT) : 3.28
Consensus Log Po/w : 3.28

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.17
Solubility : 0.109 mg/ml ; 0.00068 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.231 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.66
Solubility : 0.0351 mg/ml ; 0.000219 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 13630-19-8 ]

Signal Word:Danger Class:3
Precautionary Statements:P242-P261-P264-P271-P280-P304+P340-P305+P351+P338-P312-P363-P370+P378-P403+P233-P501 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 13630-19-8 ]

* 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.

  • Downstream synthetic route of [ 13630-19-8 ]

[ 13630-19-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 109-06-8 ]
  • [ 75-63-8 ]
  • [ 1620-72-0 ]
  • [ 6140-17-6 ]
  • [ 401-79-6 ]
  • [ 13630-19-8 ]
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