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[ CAS No. 456-00-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 456-00-8
Chemical Structure| 456-00-8
Structure of 456-00-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 456-00-8 ]

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Product Citations

Product Details of [ 456-00-8 ]

CAS No. :456-00-8 MDL No. :MFCD00193059
Formula : C8H9ClFNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :KQROOJFZQSQJMM-UHFFFAOYSA-N
M.W : 189.61 Pubchem ID :13290666
Synonyms :

Calculated chemistry of [ 456-00-8 ]      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 : 1.0
Molar Refractivity : 46.27
TPSA : 43.09 ?2

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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.61
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 1.72
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.27
Solubility : 1.02 mg/ml ; 0.0054 mol/l
Class : Soluble
Log S (Ali) : -2.13
Solubility : 1.42 mg/ml ; 0.00747 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.421 mg/ml ; 0.00222 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.11

Safety of [ 456-00-8 ]

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

Application In Synthesis of [ 456-00-8 ]

* 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.

  • Downstream synthetic route of [ 456-00-8 ]

[ 456-00-8 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 41507-35-1 ]
  • [ 456-00-8 ]
  • [ 99923-42-9 ]
  • 2
  • [ 1483-41-6 ]
  • [ 456-00-8 ]
  • [ 115859-12-6 ]
  • 3
  • [ 118-48-9 ]
  • [ 456-00-8 ]
  • 2-amino-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide [ No CAS ]
  • 4
  • [ 456-00-8 ]
  • [ 189949-97-1 ]
  • [ 947594-47-0 ]
  • 5
  • [ 456-00-8 ]
  • [ 81431-98-3 ]
  • 1-(4-fluoro-phenyl)-2-(4-imino-2-thioxo-1,4-dihydro-2<i>H</i>-quinazolin-3-yl)-ethanone [ No CAS ]
  • 6
  • [ 456-00-8 ]
  • 2-(4'-fluorophenyl)-5-thioxo-5,6-dihydroimidazo[1,2-c]quinazoline [ No CAS ]
  • 7
  • [ 456-00-8 ]
  • 1-(4-fluoro-phenyl)-2-(4-imino-2-thioxo-1,4-dihydro-2<i>H</i>-quinazolin-3-yl)-ethanone [ No CAS ]
  • 8
  • [ 456-00-8 ]
  • 4-(4-Fluoro-phenyl)-2-isopropyl-1-methanesulfonyl-1H-pyrrole-3-carbaldehyde [ No CAS ]
  • 9
  • [ 456-00-8 ]
  • [4-(4-Fluoro-phenyl)-2-isopropyl-1-methanesulfonyl-1H-pyrrol-3-yl]-methanol [ No CAS ]
  • 10
  • [ 456-00-8 ]
  • 4-(4-Fluoro-phenyl)-2-isopropyl-1-methanesulfonyl-1H-pyrrole-3-carboxylic acid ethyl ester [ No CAS ]
  • 11
  • [ 456-00-8 ]
  • (E)-(R)-7-[4-(4-Fluoro-phenyl)-2-isopropyl-1-methanesulfonyl-1H-pyrrol-3-yl]-3-hydroxy-5-oxo-hept-6-enoic acid methyl ester [ No CAS ]
  • 12
  • [ 456-00-8 ]
  • (E)-(3R,5S)-7-[4-(4-Fluoro-phenyl)-2-isopropyl-1-methanesulfonyl-1H-pyrrol-3-yl]-3,5-dihydroxy-hept-6-enoic acid methyl ester [ No CAS ]
  • 13
  • [ 456-00-8 ]
  • (E)-(R)-3-(tert-Butyl-dimethyl-silanyloxy)-7-[4-(4-fluoro-phenyl)-2-isopropyl-1-methanesulfonyl-1H-pyrrol-3-yl]-5-oxo-hept-6-enoic acid methyl ester [ No CAS ]
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