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[ CAS No. 1018987-47-7 ] {[proInfo.proName]}

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Chemical Structure| 1018987-47-7
Chemical Structure| 1018987-47-7
Structure of 1018987-47-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1018987-47-7 ]

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Product Details of [ 1018987-47-7 ]

CAS No. :1018987-47-7 MDL No. :MFCD30719389
Formula : C5H12ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IUHDMWJWUWKOFE-JBUOLDKXSA-N
M.W : 153.61 Pubchem ID :68644206
Synonyms :

Calculated chemistry of [ 1018987-47-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 40.04
TPSA : 52.49 Ų

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) : -7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.51
Log Po/w (WLOGP) : -0.88
Log Po/w (MLOGP) : -0.67
Log Po/w (SILICOS-IT) : -0.22
Consensus Log Po/w : -0.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.41
Solubility : 60.4 mg/ml ; 0.393 mol/l
Class : Very soluble
Log S (Ali) : -0.12
Solubility : 115.0 mg/ml ; 0.751 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.22
Solubility : 254.0 mg/ml ; 1.65 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 1018987-47-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1018987-47-7 ]

* 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 [ 1018987-47-7 ]

[ 1018987-47-7 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 130930-25-5 ]
  • [ 1018987-47-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: methanol 2: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 0.05 h 3: lithium borohydride / tetrahydrofuran / 23 °C 4: hydrogen; 20% palladium hydroxide-activated charcoal / ethanol / 760.05 Torr
  • 2
  • [ 155075-23-3 ]
  • [ 1018987-47-7 ]
  • 4
  • (2R,4S)-2-hydroxymethyl-4-hydroxy-N-(carbobenzyloxy)pyrrolidine [ No CAS ]
  • [ 1018987-47-7 ]
YieldReaction ConditionsOperation in experiment
90% Stage #1: (2R,4S)-2-hydroxymethyl-4-hydroxy-N-(carbobenzyloxy)pyrrolidine With 20% palladium hydroxide-activated charcoal; hydrogen In ethanol Stage #2: With hydrogenchloride In methanol
  • 7
  • [ 3398-22-9 ]
  • [ 1018987-47-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: anhydrous sodium carbonate / 1,4-dioxane; lithium hydroxide monohydrate / 10 - 20 °C 2.1: triethylamine; chloroformic acid ethyl ester / dichloromethane / 1 h / -30 °C / Inert atmosphere 2.2: 1 h / 0 °C / Inert atmosphere 3.1: hydrogenchloride / ethyl acetate / 20 °C
  • 8
  • [ 77450-03-4 ]
  • [ 1018987-47-7 ]
YieldReaction ConditionsOperation in experiment
95% With hydrogenchloride In ethyl acetate at 20℃; 3 Step 3: Compound 2 (315 g, 1.45 mol) was added to the 3 L reaction bottle, ethyl acetate (300 mL) was added to dissolve, 2N HCl of ethyl acetate solution (1.5 L) was added dropwise, stirred overnight at room temperature, filtered, ethyl acetate (1 L) was leached, the filter cake was dried to obtain a white solid, and the target compound 3 (210 g, 1.37 mol, 95%).
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Technical Information

• Add Hydrogen Cyanide to Aldehydes and Ketones to Produce Alcohols • Alcohol Syntheses from Aldehydes, Ketones and Organometallics • Alcohols are Weakly Basic • Alcohols as Acids • Alcohols Convert Acyl Chlorides into Esters • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alcohols React with PX3 • Alcoholysis of Anhydrides • Aldehydes and Ketones Form Hemiacetals Reversibly • Aldol Addition • Alkene Hydration • Alkene Hydration • Appel Reaction • Base-Catalyzed Hydration of α,β -Unsaturated Aldehydes and Ketones • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Carboxylic Acids React with Alcohols to Form Esters • Chloroalkane Synthesis with SOCI2 • Chromium Reagents for Alcohol Oxidation • Chugaev Reaction • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Convert Esters into Aldehydes Using a Milder Reducing Agent • Convert Haloalkanes into Alcohols by SN2 • Corey-Kim Oxidation • Decarboxylation of 3-Ketoacids Yields Ketones • Decomposition of Lithium Aluminum Hydride by Protic Solvents • Dess-Martin Oxidation • Esters Are Reduced by LiAlH4 to Give Alcohols • Esters Hydrolyze to Carboxylic Acids and Alcohols • Ether Synthesis by Oxymercuration-Demercuration • Ethers Synthesis from Alcohols with Strong Acids • Friedel-Crafts Alkylations Using Alcohols • Geminal Diols and Acetals Can Be Hydrolyzed to Carbonyl Compounds • Grignard Reagents Transform Esters into Alcohols • Grignard Reagents Transform Esters into Alcohols • Haloalcohol Formation from an Alkene Through Electrophilic Addition • Halogen and Alcohols Add to Alkenes by Electrophilic Attack • Halogen and Alcohols Add to Alkenes by Electrophilic Attack • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • HIO4 Oxidatively Degrades Vicinal Diols to Give Carbonyl Derivatives • Hydration of the Carbonyl Group • Hydride Reductions • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydroboration-Oxidation • Hydroboration-Oxidation • Hydrolysis of Haloalkanes • Jones Oxidation • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Martin's Sulfurane Dehydrating Reagent • Mitsunobu Reaction • Moffatt Oxidation • Osmium Tetroxide Reacts with Alkenes to Give Vicinal Diols • Osmium TetroxideReacts with Alkenes to Give Vicinal Diols • Oxidation of Alcohols by DMSO • Oxymercuration-Demercuration • Preparation of Alcohols • Preparation of Alkenes by Dehydration of Alcohols • Preparation of Alkenes by Dehydration of Alcohols • Preparation of Alkoxides with Alkyllithium • Preparation of Amines • Primary Ether Cleavage with Strong Nucleophilic Acids • Reactions of Alcohols • Reactions with Organometallic Reagents • Reduction of an Ester to an Alcohol • Reduction of Carboxylic Acids by LiAlH4 • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Ring Opening of an Oxacyclopropane by Lithium Aluminum Hydride • Ritter Reaction • Sharpless Olefin Synthesis • Swern Oxidation • Synthesis of Alcohols from Tertiary Ethers • Synthesis of an Alkyl Sulfonate • The Nucleophilic Opening of Oxacyclopropanes • Thiazolium Salt Catalysis in Aldehyde Coupling • Thiazolium Salts Catalyze Aldehyde Coupling • Thiazolium Salts Catalyze Aldehyde Coupling • Transesterification • Use 1,3-dithiane to Prepare of α-Hydroxyketones • Vicinal Anti Dihydroxylation of Alkenes • Williamson Ether Syntheses
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