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Chemistry
Organic Building Blocks
Amines
carbamate
tert-Butyl but-3-yn-2-ylcarbamate
Chemistry
Organic Building Blocks
Amines
Amides Esters Aliphatic Chain Hydrocarbons Alkynes Carbamates
carbamate

[ CAS No. 154181-98-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 154181-98-3
Chemical Structure| 154181-98-3
Chemical Structure| 154181-98-3
Structure of 154181-98-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 154181-98-3 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 154181-98-3 ]
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Product Details of [ 154181-98-3 ]

CAS No. :154181-98-3 MDL No. :MFCD16620839
Formula : C9H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :AMWSEGBTTPQUKW-UHFFFAOYSA-N
M.W : 169.22 Pubchem ID :10725814
Synonyms :

Calculated chemistry of [ 154181-98-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.05
TPSA : 38.33 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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.67
Log Po/w (XLOGP3) : 1.44
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 1.69
Log Po/w (SILICOS-IT) : 0.98
Consensus Log Po/w : 1.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.53
Solubility : 4.97 mg/ml ; 0.0294 mol/l
Class : Very soluble
Log S (Ali) : -1.85
Solubility : 2.39 mg/ml ; 0.0141 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.34
Solubility : 7.66 mg/ml ; 0.0453 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.94

Safety of [ 154181-98-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P273-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335-H412 Packing Group:N/A
GHS Pictogram:

Tags: 154181-98-3 synthesis path| 154181-98-3 SDS| 154181-98-3 COA| 154181-98-3 purity| 154181-98-3 application| 154181-98-3 NMR| 154181-98-3 COA| 154181-98-3 structure

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Chemistry
Organic Building Blocks
Amines
carbamate
Chemistry
Organic Building Blocks
Esters
carbamate
Chemistry
Organic Building Blocks
Aliphatic Chain Hydrocarbons
Chemistry
Organic Building Blocks
Alkynes
Chemistry
Organic Building Blocks
Amides
Chemistry
Organic Building Blocks
Carbamates

Technical Information

• 1,4-Addition of an Amine to a Conjugated Enone • 1,4-Addition of an Amine to a Conjugated Enone • Acyl Group Substitution • Addition of a Hydrogen Halide to an Internal Alkyne • Addition of Hydrogen Halides Forms Geminal Dihaloalkanes • Alcohols Convert Acyl Chlorides into Esters • Alcoholysis of Anhydrides • Aldehydes May Made by Terminal Alkynes Though Hydroboration-oxidation • Alkene Hydration • Alkylation of an Alkynyl Anion • Allylic Deprotonation • Amide Hydrolysis • Amide Hydrolysis • Amides Can Be Converted into Aldehydes • Amine Synthesis from Nitriles • Amine Synthesis from Nitriles • Amines Convert Acyl Chlorides into Amides • Amines Convert Esters into Amides • Azide Reduction by LiAlH4 • Azide Reduction by LiAlH4 • Basicity of Amines • Bouveault-Blanc Reduction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Cadiot-Chodkiewicz Coupling • Catalytic Hydrogenation • Chan-Lam Coupling Reaction • Chichibabin Reaction • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Complete Hydrogenation of Alkynes • Complex Metal Hydride Reductions • Convert Esters into Aldehydes Using a Milder Reducing Agent • Decarboxylation of 3-Ketoacids Yields Ketones • Deprotection of Cbz-Amino Acids • Deprotonation of a Terminal Alkyne • Deprotonation of a Terminal Alkyne • Diazotization Reaction • DIBAL Attack Nitriles to Give Ketones • Dissolving-Metal Reduction of an Alkyne • Double Halogenation of an Alkyne • Enamine Formation • Ester Cleavage • Ester Hydrolysis • Formation of an Amide from an Amine and a Carboxylic Acid • Formation of an Amide from an Amine and a Carboxylic Acid • Grignard Reagents Transform Esters into Alcohols • Haloalcohol Formation from an Alkene Through Electrophilic Addition • Halogenation-double Dehydrohalogenation • Hantzsch Pyridine Synthesis • Heat of Combustion • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hofmann Elimination • Hofmann Rearrangement • Hydride Reductions • Hydroboration of a Terminal Alkyne • Hydroboration-Oxidation • Hydrogenation with Lindlar Catalyst • Hydrogenation with Lindlar Catalyst • Hydrolysis of Imines to Aldehydes and Ketones • Imine Formation from Amines and Aldehydes or Ketones • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Lawesson's Reagent • Leuckart-Wallach Reaction • Mannich Reaction • Mercury Ions Catalyze Alkynes to Ketones • Methylation of Ammonia • Methylation of Ammonia • Nitrosation of Amines • Osmium TetroxideReacts with Alkenes to Give Vicinal Diols • Oxymercuration-Demercuration • Peptide Bond Formation with DCC • Petasis Reaction • Preparation of Amines • Preparation of LDA • Prins Reaction • Radical Addition of HBr to Terminal Alkynes • Radical Addition of HBr to Terminal Alkynes • Reactions of Alkynes • Reactions of Amines • Reactions with Organometallic Reagents • Reduction of an Amide to an Amine • Reduction of an Amide to an Amine • Reduction of an Ester to an Alcohol • Reduction of an Ester to an Aldehyde • Reductive Amination • Reductive Amination • Ring Opening of Azacyclopropanes • Ring Opening of Azacyclopropanes • Ring Opening of Oxacyclobutanes • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Specialized Acylation Reagents-Vilsmeier Reagent • Strecker Synthesis • Synthesis of 2-Amino Nitriles • Synthesis of Alcohols from Tertiary Ethers • The Cycloaddition of Dienes to Alkenes Gives Cyclohexenes • The Heck Reaction • The Reaction of Alkynyl Anions with Carbonyl Derivatives • The Reaction of Alkynyl Anions with Oxacyclopropanes • Transesterification • Ugi Reaction
Historical Records

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