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[ CAS No. 83791-90-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 83791-90-6
Chemical Structure| 83791-90-6
Chemical Structure| 83791-90-6
Structure of 83791-90-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 83791-90-6 ]

CAS No. :83791-90-6 MDL No. :MFCD11113423
Formula : C7H7Cl2N Boiling Point : -
Linear Structure Formula :- InChI Key :YGUQXFNMLHUBNR-UHFFFAOYSA-N
M.W :176.04 Pubchem ID :11084398
Synonyms :

Calculated chemistry of [ 83791-90-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.19
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) : -5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 3.21
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 2.33
Log Po/w (SILICOS-IT) : 3.52
Consensus Log Po/w : 2.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.4
Solubility : 0.0704 mg/ml ; 0.0004 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.124 mg/ml ; 0.000703 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.03
Solubility : 0.0165 mg/ml ; 0.0000938 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 83791-90-6 ]

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

Application In Synthesis of [ 83791-90-6 ]

* 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 [ 83791-90-6 ]
  • Downstream synthetic route of [ 83791-90-6 ]

[ 83791-90-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 4664-13-5 ]
  • [ 83791-90-6 ]
Reference: [1] Organic Process Research and Development, 2008, vol. 12, # 3, p. 411 - 413
[2] Helvetica Chimica Acta, 1942, vol. 25, p. 1306,1312
[3] Patent: US5962479, 1999, A,
[4] Patent: US6043260, 2000, A,
[5] Patent: US6956047, 2005, B1,
  • 2
  • [ 4664-13-5 ]
  • [ 83791-90-6 ]
Reference: [1] Patent: EP951906, 1999, A1,
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