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[ CAS No. 34993-02-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 34993-02-7
Chemical Structure| 34993-02-7
Chemical Structure| 34993-02-7
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Product Details of [ 34993-02-7 ]

CAS No. :34993-02-7 MDL No. :MFCD02322597
Formula : C11H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XOQZTHUXZWQXOK-UHFFFAOYSA-N
M.W : 193.24 Pubchem ID :296866
Synonyms :

Calculated chemistry of [ 34993-02-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.12
TPSA : 63.32 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) : -7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : -0.36
Log Po/w (WLOGP) : 1.42
Log Po/w (MLOGP) : -0.52
Log Po/w (SILICOS-IT) : 1.59
Consensus Log Po/w : 0.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.8
Solubility : 30.7 mg/ml ; 0.159 mol/l
Class : Very soluble
Log S (Ali) : -0.51
Solubility : 60.1 mg/ml ; 0.311 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.406 mg/ml ; 0.0021 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 34993-02-7 ]

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

Application In Synthesis of [ 34993-02-7 ]

* 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 [ 34993-02-7 ]
  • Downstream synthetic route of [ 34993-02-7 ]

[ 34993-02-7 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 637-59-2 ]
  • [ 1068-90-2 ]
  • [ 34993-02-7 ]
YieldReaction ConditionsOperation in experiment
83% With hydrogenchloride; ammonium hydroxide; sodium ethanolate; sodium In ethanol EXAMPLE 5
(+-)-2-Amino-5-phenylpentanoic acid
Diethyl acetamidomalonate (220 g) in 1 L of absolute ethanol was added to a stirred solution of sodium ethoxide in ethanol, prepared by dissolving sodium (24 g) in absolute ethanol (500 mL), under nitrogen.
The reaction mixture was refluxed under nitrogen for 30 minutes and then 1-bromo-3-phenylpropane (200 g) was added.
The reaction mixture was refluxed overnight, cooled to ambient temperature, the precipitate removed by filtration and the solvent removed in vacuo.
Concentrated hydrochloric acid (800 mL) was added to the residue and the reaction mixture was refluxed for 14 hours.
The cooled aqueous solution was washed with ether (2*200 mL).
The residual ether in the aqueous phase was removed by nitrogen bubbling through the solution.
The pH of the aqueous phase was adjusted to 7-8 by the addition of ammonium hydroxide.
The title compoundcompound was collected by filtration, air dried and recrystallized from ethanol-water to afford 150 g (83percent).
m.p. 255°-257° C. MS (FAB) m/e 194 (M+H)+.
Reference: [1] Patent: US5663148, 1997, A,
  • 2
  • [ 108019-30-3 ]
  • [ 34993-02-7 ]
Reference: [1] Patent: US5977141, 1999, A,
  • 3
  • [ 84299-75-2 ]
  • [ 34993-02-7 ]
Reference: [1] Chemische Berichte, 1912, vol. 45, p. 396
  • 4
  • [ 101599-51-3 ]
  • [ 34993-02-7 ]
Reference: [1] Monatshefte fuer Chemie, 1958, vol. 89, p. 377,388
  • 5
  • [ 101585-55-1 ]
  • [ 34993-02-7 ]
Reference: [1] Monatshefte fuer Chemie, 1958, vol. 89, p. 377,388
  • 6
  • [ 1794-48-5 ]
  • [ 34993-02-7 ]
Reference: [1] Monatshefte fuer Chemie, 1958, vol. 89, p. 377,388
  • 7
  • [ 26395-09-5 ]
  • [ 34993-02-7 ]
Reference: [1] Chemische Berichte, 1912, vol. 45, p. 396
  • 8
  • [ 5454-06-8 ]
  • [ 34993-02-7 ]
Reference: [1] Chemische Berichte, 1912, vol. 45, p. 396
  • 9
  • [ 84299-13-8 ]
  • [ 34993-02-7 ]
Reference: [1] Chemische Berichte, 1912, vol. 45, p. 396
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Technical Information

• Acids Combine with Acyl Halides to Produce Anhydrides • Acyl Chloride Hydrolysis • Amide Hydrolysis • Amide Hydrolysis • Anhydride Hydrolysis • Arndt-Eistert Homologation • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Carbonation of Organometallics • Carboxylate Salt Formation • Carboxylic Acids React with Alcohols to Form Esters • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conversion of Amino with Nitro • Decarboxylation of Substituted Propanedioic • Deprotection of Cbz-Amino Acids • Deprotonation of Methylbenzene • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Esters Hydrolyze to Carboxylic Acids and Alcohols • Formation of an Amide from an Amine and a Carboxylic Acid • Formation of an Amide from an Amine and a Carboxylic Acid • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Benzene • Hunsdiecker-Borodin Reaction • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Nitration of Benzene • Nitriles Hydrolyze to Carboxylic Acids • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Aldehydes Furnishes Carboxylic Acids • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Oxidation of Primary Alcohols Furnishes Carboxylic Acids • Passerini Reaction • Peptide Bond Formation with DCC • Periodic Acid Degradation of Sugars • Preparation of Alkylbenzene • Preparation of Amines • Preparation of Carboxylic Acids • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Carboxylic Acids • Reduction of Carboxylic Acids by LiAlH4 • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Reductive Removal of a Diazonium Group • Reverse Sulfonation——Hydrolysis • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Sulfonation of Benzene • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Conversion of Carboxylic Acids into Acyl Halides • The Nitro Group Conver to the Amino Function • Ugi Reaction • Vilsmeier-Haack Reaction
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