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[ CAS No. 22245-95-0 ] {[proInfo.proName]}

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Chemical Structure| 22245-95-0
Chemical Structure| 22245-95-0
Structure of 22245-95-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 22245-95-0 ]

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Product Details of [ 22245-95-0 ]

CAS No. :22245-95-0 MDL No. :MFCD04114870
Formula : C9H8ClNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :NMZRTRAYSHQMPR-UHFFFAOYSA-N
M.W : 181.62 Pubchem ID :18672397
Synonyms :

Calculated chemistry of [ 22245-95-0 ]      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 : 51.22
TPSA : 29.1 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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 1.25
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 2.73
Consensus Log Po/w : 1.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.564 mg/ml ; 0.00311 mol/l
Class : Soluble
Log S (Ali) : -2.09
Solubility : 1.47 mg/ml ; 0.00808 mol/l
Class : 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 : 1.51

Safety of [ 22245-95-0 ]

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

Application In Synthesis of [ 22245-95-0 ]

* 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 [ 22245-95-0 ]
  • Downstream synthetic route of [ 22245-95-0 ]

[ 22245-95-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 22245-95-0 ]
  • [ 82771-60-6 ]
Reference: [1] Organic Letters, 2019, vol. 21, # 5, p. 1438 - 1443
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Technical Information

• Acyl Group Substitution • Alkyl Halide Occurrence • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Bucherer-Bergs Reaction • Chan-Lam Coupling Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Fischer Indole Synthesis • General Reactivity • Grignard Reaction • Henry Nitroaldol Reaction • Hiyama Cross-Coupling Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Lawesson's Reagent • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reformatsky Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Stille Coupling • Stobbe Condensation • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Tebbe Olefination • Ugi Reaction • Wittig Reaction • Wolff-Kishner Reduction
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