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[ CAS No. 2832-19-1 ] {[proInfo.proName]}

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Chemical Structure| 2832-19-1
Chemical Structure| 2832-19-1
Structure of 2832-19-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2832-19-1 ]

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Product Details of [ 2832-19-1 ]

CAS No. :2832-19-1 MDL No. :MFCD00021961
Formula : C3H6ClNO2 Boiling Point : No data available
Linear Structure Formula :ClCH2CONHCH2OH InChI Key :TXNSZCSYBXHETP-UHFFFAOYSA-N
M.W : 123.54 Pubchem ID :62466
Synonyms :

Calculated chemistry of [ 2832-19-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 25.49
TPSA : 49.33 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : -0.42
Log Po/w (WLOGP) : -0.71
Log Po/w (MLOGP) : -0.39
Log Po/w (SILICOS-IT) : -0.1
Consensus Log Po/w : -0.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.14
Solubility : 88.8 mg/ml ; 0.719 mol/l
Class : Very soluble
Log S (Ali) : -0.15
Solubility : 87.2 mg/ml ; 0.706 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.69
Solubility : 25.5 mg/ml ; 0.206 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 2832-19-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 2832-19-1 ]

* 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 [ 2832-19-1 ]

[ 2832-19-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 2832-19-1 ]
  • [ 2345-56-4 ]
  • [ 89641-62-3 ]
  • 2
  • [ 2832-19-1 ]
  • [ 827-99-6 ]
  • [ 562080-94-8 ]
YieldReaction ConditionsOperation in experiment
33.8% In concentrated sulfuric acid; acetic acid; EXAMPLE 73 2-Chloro-N-(2-hydroxy-4-trifluoromethoxy-benzyl)-acetamide <strong>[827-99-6]3-(Trifluoromethoxy)phenol</strong> (4.827 g, 27 mmol) was dissolved in glacial acetic acid (20 mL). The mixture was cooled in an ice bath between 14-17° C. and concentrated sulfuric acid (2 mL) was slowly added keeping the temperature below 20° C. The mixture was cooled below 10° C. and N-hydroxymethyl-2-chloroacetamide (3.52 g, 28.5 mmol) was added. The mixture was warmed slowly to room temperature and stirred overnight. The mixture was then poured slowly into ice (200 mL) and the pH was adjusted to ~4-5 with KOH pellets, keeping the temperature below 5° C. The reaction mixture was warmed to room temperature and extracted twice with ethyl acetate (150 mL). The organic layer was collected and washed with NaHCO3 (sat., 30 mL). The organic layer was dried over MgSO4, filtered and the solvent removed to dryness. The mixture was purified by column chromatography (SiO2, 700 mL) using an eluent of hexane/ethyl acetate (10/2). Recovery: 2.42 g (33.8percent yield). 1H NMR (DMSO) delta=10.23 (1H, s), 8.56 (1H, st), 7.16-7.14 (1H, sd), 6.71-6.70 (2H, br), 4.18-4.17 (2H, d), 4.08 (2H, s).
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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Appel Reaction ? Arndt-Eistert Homologation ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Chugaev Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Fischer Indole Synthesis ? General Reactivity ? Grignard Reaction ? Heat of Combustion ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Jones Oxidation ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Mannich Reaction ? Martin's Sulfurane Dehydrating Reagent ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mitsunobu Reaction ? Moffatt Oxidation ? Nucleophilicity of Organophosphorus Compounds ? Organophosphorus Compounds as Reducing Agents ? Oxidation of Alcohols by DMSO ? Oxidation States of Organophosphorus Compounds ? Oxidation States of Sulfur Compounds ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Alcohols ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Preparation of Carboxylic Acids ? Prins Reaction ? Reactions of Alcohols ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Reactions of Phosphorus and Sulfur Ylides ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Ritter Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Swern Oxidation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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