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[ CAS No. 2885-02-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 2885-02-1
Chemical Structure| 2885-02-1
Chemical Structure| 2885-02-1
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Product Details of [ 2885-02-1 ]

CAS No. :2885-02-1 MDL No. :MFCD12796122
Formula : C7H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RJJXSCQQRYCPLW-LURJTMIESA-N
M.W : 145.20 Pubchem ID :13783303
Synonyms :
Chemical Name :(S)-Butyl 2-aminopropanoate

Calculated chemistry of [ 2885-02-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.76
TPSA : 52.32 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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 0.68
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 0.57
Consensus Log Po/w : 0.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.95
Solubility : 16.2 mg/ml ; 0.112 mol/l
Class : Very soluble
Log S (Ali) : -1.54
Solubility : 4.17 mg/ml ; 0.0287 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.23
Solubility : 8.65 mg/ml ; 0.0596 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 2885-02-1 ]

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

Application In Synthesis of [ 2885-02-1 ]

* 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.

  • Upstream synthesis route of [ 2885-02-1 ]
  • Downstream synthetic route of [ 2885-02-1 ]

[ 2885-02-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1534344-81-4 ]
  • [ 2885-02-1 ]
Reference: [1] Amino Acids, 2014, vol. 46, # 2, p. 367 - 374
  • 2
  • [ 117402-81-0 ]
  • [ 2885-02-1 ]
Reference: [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 2, p. 339 - 345
  • 3
  • [ 56-41-7 ]
  • [ 2885-02-1 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 1096
  • 4
  • [ 56-41-7 ]
  • [ 71-36-3 ]
  • [ 2885-02-1 ]
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 8, p. 2829 - 2838
  • 5
  • [ 10065-72-2 ]
  • [ 71-36-3 ]
  • [ 2885-02-1 ]
Reference: [1] Tetrahedron, 1987, vol. 43, # 4, p. 771 - 778
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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 • Alcohols Convert Acyl Chlorides into Esters • Alcoholysis of Anhydrides • 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 • Catalytic Hydrogenation • Chan-Lam Coupling Reaction • Chichibabin Reaction • 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 • Decarboxylation of 3-Ketoacids Yields Ketones • Deprotection of Cbz-Amino Acids • Diazotization Reaction • DIBAL Attack Nitriles to Give Ketones • 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 • Hantzsch Pyridine Synthesis • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hofmann Elimination • Hofmann Rearrangement • Hydride Reductions • 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 • Leuckart-Wallach Reaction • Mannich Reaction • Methylation of Ammonia • Methylation of Ammonia • Nitrosation of Amines • Peptide Bond Formation with DCC • Petasis Reaction • Preparation of Amines • Preparation of LDA • 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-Vilsmeier Reagent • Strecker Synthesis • Synthesis of 2-Amino Nitriles • The Cycloaddition of Dienes to Alkenes Gives Cyclohexenes • Transesterification • Ugi Reaction
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