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[ CAS No. 28691-49-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 28691-49-8
Chemical Structure| 28691-49-8
Chemical Structure| 28691-49-8
Structure of 28691-49-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 28691-49-8 ]

CAS No. :28691-49-8 MDL No. :MFCD09027540
Formula : C8H4ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :NWWICAZKQSVOGE-UHFFFAOYSA-N
M.W : 197.58 Pubchem ID :55253790
Synonyms :

Calculated chemistry of [ 28691-49-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.98
TPSA : 63.33 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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 2.19
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 1.87
Consensus Log Po/w : 1.83

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.254 mg/ml ; 0.00129 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.139 mg/ml ; 0.000702 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.91
Solubility : 0.244 mg/ml ; 0.00123 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.31

Safety of [ 28691-49-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 28691-49-8 ]

* 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 [ 28691-49-8 ]
  • Downstream synthetic route of [ 28691-49-8 ]

[ 28691-49-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 50620-09-2 ]
  • [ 28691-49-8 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1929, vol. <2> 122, p. 243
[2] Journal fuer Praktische Chemie (Leipzig), 1929, vol. <2> 122, p. 243
  • 2
  • [ 28691-49-8 ]
  • [ 30818-28-1 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1929, vol. <2> 122, p. 243
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