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[ CAS No. 72600-67-0 ] {[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+
3d Animation Molecule Structure of 72600-67-0
Chemical Structure| 72600-67-0
Chemical Structure| 72600-67-0
Structure of 72600-67-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 72600-67-0 ]

CAS No. :72600-67-0 MDL No. :MFCD13185448
Formula : C6H2ClF4N Boiling Point : -
Linear Structure Formula :- InChI Key :WZQQLMSKDLDZEL-UHFFFAOYSA-N
M.W : 199.53 Pubchem ID :12919753
Synonyms :

Calculated chemistry of [ 72600-67-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.21
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) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 4.47
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 3.46
Consensus Log Po/w : 3.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.15
Solubility : 0.143 mg/ml ; 0.000716 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.374 mg/ml ; 0.00187 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.81
Solubility : 0.0308 mg/ml ; 0.000155 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 72600-67-0 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 UN#:1993
Hazard Statements:H315-H319-H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 72600-67-0 ]

* 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 [ 72600-67-0 ]
  • Downstream synthetic route of [ 72600-67-0 ]

[ 72600-67-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 72600-67-0 ]
  • [ 89402-42-6 ]
Reference: [1] Patent: US4831148, 1989, A,
  • 2
  • [ 38186-86-6 ]
  • [ 72600-67-0 ]
Reference: [1] Patent: US4279913, 1981, A,
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