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[ CAS No. 141315-50-6 ] {[proInfo.proName]}

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Chemical Structure| 141315-50-6
Chemical Structure| 141315-50-6
Structure of 141315-50-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 141315-50-6 ]

CAS No. :141315-50-6 MDL No. :MFCD03426346
Formula : C8H8ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LMIZLNPFTRQPSF-ZETCQYMHSA-N
M.W : 185.61 Pubchem ID :1501937
Synonyms :

Calculated chemistry of [ 141315-50-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.7
TPSA : 63.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : -1.08
Log Po/w (WLOGP) : 1.1
Log Po/w (MLOGP) : -0.85
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 0.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.55
Solubility : 52.5 mg/ml ; 0.283 mol/l
Class : Very soluble
Log S (Ali) : 0.24
Solubility : 322.0 mg/ml ; 1.74 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.08
Solubility : 1.55 mg/ml ; 0.00838 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 141315-50-6 ]

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 [ 141315-50-6 ]

* 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 [ 141315-50-6 ]
  • Downstream synthetic route of [ 141315-50-6 ]

[ 141315-50-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 141315-50-6 ]
  • [ 213990-63-7 ]
Reference: [1] Chemistry - A European Journal, 2006, vol. 12, # 7, p. 1855 - 1874
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