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[ CAS No. 74877-07-9 ] {[proInfo.proName]}

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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 74877-07-9
Chemical Structure| 74877-07-9
Chemical Structure| 74877-07-9
Structure of 74877-07-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 74877-07-9 ]

CAS No. :74877-07-9 MDL No. :MFCD01123279
Formula : C8H9Cl2N Boiling Point : -
Linear Structure Formula :- InChI Key :UJUFOUVXOUYYRG-UHFFFAOYSA-N
M.W : 190.07 Pubchem ID :3159242
Synonyms :

Calculated chemistry of [ 74877-07-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.94
TPSA : 26.02 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) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 2.84
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 2.87
Consensus Log Po/w : 2.72

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 : 0.136 mg/ml ; 0.000716 mol/l
Class : Soluble
Log S (Ali) : -3.04
Solubility : 0.171 mg/ml ; 0.000902 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.71
Solubility : 0.0372 mg/ml ; 0.000196 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 74877-07-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2735
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 74877-07-9 ]

* 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 [ 74877-07-9 ]
  • Downstream synthetic route of [ 74877-07-9 ]

[ 74877-07-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 74877-07-9 ]
  • [ 2642-63-9 ]
Reference: [1] ACS Catalysis, 2018, vol. 8, # 6, p. 4986 - 4990
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