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[ CAS No. 23443-05-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 23443-05-2
Chemical Structure| 23443-05-2
Chemical Structure| 23443-05-2
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Product Details of [ 23443-05-2 ]

CAS No. :23443-05-2 MDL No. :MFCD16659125
Formula : C9H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :ZCEBTEWGAPZZPJ-UHFFFAOYSA-N
M.W :179.60 Pubchem ID :18415015
Synonyms :

Calculated chemistry of [ 23443-05-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.78
TPSA : 33.12 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) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 2.46
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 2.6
Consensus Log Po/w : 2.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.12
Solubility : 0.136 mg/ml ; 0.000759 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.285 mg/ml ; 0.00159 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0327 mg/ml ; 0.000182 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 23443-05-2 ]

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 [ 23443-05-2 ]

* 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 [ 23443-05-2 ]
  • Downstream synthetic route of [ 23443-05-2 ]

[ 23443-05-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 23443-05-2 ]
  • [ 21617-18-5 ]
Reference: [1] Chemische Berichte, 1948, vol. 81, p. 499,505
[2] Journal of the American Chemical Society, 1946, vol. 68, p. 113,115
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