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methylpropanoate
(R)-Methyl 3-bromo-2-methylpropanoate
Chemistry
Organic Building Blocks
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Esters Aliphatic Chain Hydrocarbons
methylpropanoate

[ CAS No. 110556-33-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 110556-33-7
Chemical Structure| 110556-33-7
Chemical Structure| 110556-33-7
Structure of 110556-33-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 110556-33-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 110556-33-7 ]
Product Citations

Product Details of [ 110556-33-7 ]

CAS No. :110556-33-7 MDL No. :MFCD00010639
Formula : C5H9BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FKWNAVCXZSQYTA-BYPYZUCNSA-N
M.W : 181.03 Pubchem ID :642242
Synonyms :

Calculated chemistry of [ 110556-33-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.3
TPSA : 26.3 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) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.19
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.63
Solubility : 4.21 mg/ml ; 0.0232 mol/l
Class : Very soluble
Log S (Ali) : -1.54
Solubility : 5.27 mg/ml ; 0.0291 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.65
Solubility : 4.07 mg/ml ; 0.0225 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 110556-33-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 110556-33-7 ]

* 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.

  • Upstream synthesis route of [ 110556-33-7 ]
  • Downstream synthetic route of [ 110556-33-7 ]

[ 110556-33-7 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 80657-57-4 ]
  • [ 110556-33-7 ]
Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1990, vol. 26, # 2.2, p. 364 - 369[2] Zhurnal Organicheskoi Khimii, 1990, vol. 26, # 2, p. 425 - 432
[3] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1989, p. 1353 - 1354
[4] Tetrahedron Asymmetry, 1998, vol. 9, # 7, p. 1131 - 1135
[5] Organic Letters, 2007, vol. 9, # 18, p. 3619 - 3622
[6] Tetrahedron Asymmetry, 1998, vol. 9, # 7, p. 1131 - 1135
  • 2
  • [ 72657-23-9 ]
  • [ 110556-33-7 ]
Reference： [1] Tetrahedron Letters, 1987, vol. 28, # 3, p. 337 - 340
  • 3
  • [ 142402-78-6 ]
  • [ 110556-33-7 ]
Reference： [1] Tetrahedron Asymmetry, 1998, vol. 9, # 7, p. 1131 - 1135
  • 4
  • [ 72657-23-9 ]
  • [ 98190-85-3 ]
  • [ 110556-33-7 ]
Reference： [1] Advanced Synthesis and Catalysis, 2012, vol. 354, # 8, p. 1519 - 1528
  • 5
  • [ 73295-10-0 ]
  • [ 110556-33-7 ]
Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1990, vol. 26, # 2.2, p. 364 - 369[2] Zhurnal Organicheskoi Khimii, 1990, vol. 26, # 2, p. 425 - 432
[3] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1989, p. 1353 - 1354
  • 6
  • [ 20609-71-6 ]
  • [ 98190-85-3 ]
  • [ 110556-33-7 ]
Reference： [1] Angewandte Chemie - International Edition, 2010, vol. 49, # 35, p. 6111 - 6115
  • 7
  • [ 186581-53-3 ]
  • [ 110595-22-7 ]
  • [ 110556-33-7 ]
Reference： [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1988, vol. 37, # 11, p. 2387[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1988, # 11, p. 2647 - 2648

Tags: 110556-33-7 synthesis path| 110556-33-7 SDS| 110556-33-7 COA| 110556-33-7 purity| 110556-33-7 application| 110556-33-7 NMR| 110556-33-7 COA| 110556-33-7 structure

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methylpropanoate
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Technical Information

• Acid-Catalyzed α -Halogenation of Ketones • Acyl Group Substitution • Addition of a Hydrogen Halide to an Internal Alkyne • Alcohols Convert Acyl Chlorides into Esters • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alcohols React with PX3 • Alcoholysis of Anhydrides • Alkyl Halide Occurrence • Alkylation of an Alkynyl Anion • Amines Convert Esters into Amides • An Alkane are Prepared from an Haloalkane • Bouveault-Blanc Reduction • Catalytic Hydrogenation • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Complex Metal Hydride Reductions • Convert Esters into Aldehydes Using a Milder Reducing Agent • Convert Haloalkanes into Alcohols by SN2 • Decarboxylation of 3-Ketoacids Yields Ketones • Deprotection of Cbz-Amino Acids • Ester Cleavage • Ester Hydrolysis • Friedel-Crafts Alkylation of Benzene with Haloalkanes • General Reactivity • Grignard Reaction • Grignard Reagents Transform Esters into Alcohols • Halogenation of Alkenes • Hantzsch Pyridine Synthesis • Heat of Combustion • Hiyama Cross-Coupling Reaction • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Methylation of Ammonia • Methylation of Ammonia • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Dihalides • Reactions with Organometallic Reagents • Reduction of an Ester to an Alcohol • Reduction of an Ester to an Aldehyde • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • The Cycloaddition of Dienes to Alkenes Gives Cyclohexenes • Transesterification • Williamson Ether Syntheses
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