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[ CAS No. 129714-97-2 ] {[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+
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3d Animation Molecule Structure of 129714-97-2
Chemical Structure| 129714-97-2
Chemical Structure| 129714-97-2
Structure of 129714-97-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 129714-97-2 ]

CAS No. :129714-97-2 MDL No. :MFCD00010309
Formula : C7H3ClF2O Boiling Point : -
Linear Structure Formula :- InChI Key :OYZWEOORLJBPMA-UHFFFAOYSA-N
M.W : 176.54 Pubchem ID :145600
Synonyms :

Calculated chemistry of [ 129714-97-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.54
TPSA : 17.07 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) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 3.18
Log Po/w (MLOGP) : 2.9
Log Po/w (SILICOS-IT) : 3.18
Consensus Log Po/w : 2.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.208 mg/ml ; 0.00118 mol/l
Class : Soluble
Log S (Ali) : -2.64
Solubility : 0.406 mg/ml ; 0.0023 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.52
Solubility : 0.0536 mg/ml ; 0.000303 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 129714-97-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H227-H314-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 129714-97-2 ]

* 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 [ 129714-97-2 ]
  • Downstream synthetic route of [ 129714-97-2 ]

[ 129714-97-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 126261-84-5 ]
  • [ 129714-97-2 ]
  • [ 2265-91-0 ]
  • [ 52710-27-7 ]
Reference: [1] Nature Chemistry, 2018, vol. 10, # 10, p. 1016 - 1022
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