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[ CAS No. 1780-38-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1780-38-7
Chemical Structure| 1780-38-7
Chemical Structure| 1780-38-7
Structure of 1780-38-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1780-38-7 ]

CAS No. :1780-38-7 MDL No. :MFCD11112097
Formula : C6H5Cl3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :KMPDRUUXTSYMJD-UHFFFAOYSA-N
M.W : 211.48 Pubchem ID :249455
Synonyms :

Calculated chemistry of [ 1780-38-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.84
TPSA : 25.78 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) : -4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 3.88
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 2.08
Log Po/w (SILICOS-IT) : 3.58
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.93
Solubility : 0.0247 mg/ml ; 0.000117 mol/l
Class : Soluble
Log S (Ali) : -4.12
Solubility : 0.0161 mg/ml ; 0.0000761 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.3
Solubility : 0.0106 mg/ml ; 0.0000502 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.94

Safety of [ 1780-38-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1780-38-7 ]

* 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 [ 1780-38-7 ]
  • Downstream synthetic route of [ 1780-38-7 ]

[ 1780-38-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1780-38-7 ]
  • [ 4212-49-1 ]
Reference: [1] Chemische Berichte, 1919, vol. 52, p. 876
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