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[ CAS No. 83229-23-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 83229-23-6
Chemical Structure| 83229-23-6
Chemical Structure| 83229-23-6
Structure of 83229-23-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 83229-23-6 ]

CAS No. :83229-23-6 MDL No. :MFCD19276419
Formula : C9H8ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :JXNDVVMVKPPSCD-UHFFFAOYSA-N
M.W : 181.62 Pubchem ID :13104914
Synonyms :

Calculated chemistry of [ 83229-23-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.55
TPSA : 29.1 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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 1.65
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 2.73
Consensus Log Po/w : 2.0

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.722 mg/ml ; 0.00397 mol/l
Class : Soluble
Log S (Ali) : -1.92
Solubility : 2.2 mg/ml ; 0.0121 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0299 mg/ml ; 0.000165 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 83229-23-6 ]

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 [ 83229-23-6 ]

* 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 [ 83229-23-6 ]
  • Downstream synthetic route of [ 83229-23-6 ]

[ 83229-23-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 201230-82-2 ]
  • [ 104-15-4 ]
  • [ 83229-23-6 ]
Reference: [1] ACS Catalysis, 2018, vol. 8, # 11, p. 10340 - 10348
  • 2
  • [ 95-51-2 ]
  • [ 625-36-5 ]
  • [ 83229-23-6 ]
  • [ 21261-72-3 ]
Reference: [1] Patent: US5478842, 1995, A,
  • 3
  • [ 21261-72-3 ]
  • [ 83229-23-6 ]
Reference: [1] Chemische Berichte, 1927, vol. 60, p. 861
  • 4
  • [ 7446-70-0 ]
  • [ 21261-72-3 ]
  • [ 83229-23-6 ]
Reference: [1] Chemische Berichte, 1927, vol. 60, p. 860
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