Cas no 864871-50-1 (Pentanoic acid, 3-amino-4-methyl-, ethyl ester, hydrochloride)

Pentanoic acid, 3-amino-4-methyl-, ethyl ester, hydrochloride structure
864871-50-1 structure
Product Name:Pentanoic acid, 3-amino-4-methyl-, ethyl ester, hydrochloride
CAS No:864871-50-1
MF:C8H18ClNO2
MW:195.68702173233
MDL:MFCD13193895
CID:4256467
PubChem ID:18321650
Update Time:2023-12-28

Pentanoic acid, 3-amino-4-methyl-, ethyl ester, hydrochloride Chemical and Physical Properties

Names and Identifiers

    • Pentanoic acid, 3-amino-4-methyl-, ethyl ester, hydrochloride
    • Ethyl 3-amino-4-methylpentanoate hydrochloride
    • Pentanoic acid, 3-amino-4-methyl-, ethyl ester, hydrochloride (1:1)
    • JHAWFIWKNHMVGB-UHFFFAOYSA-N
    • Ethyl3-amino-4-methylpentanoatehydrochloride
    • ethyl 3-amino-4-methylpentanoate;hydrochloride
    • racemic 3-amino-4-methyl-pentanoic acid ethyl ester hydrochloride
    • F53416
    • 864871-50-1
    • BS-39384
    • Ethyl 3-amino-4-methylpentanoate hydrochloride, AldrichCPR
    • CS-0365871
    • SCHEMBL333918
    • MFCD13193895
    • Pentanoic acid, 3-amino-4-methyl-, ethyl ester, hydrochloride (9CI)
    • MDL： MFCD13193895
    • Inchi： 1S/C8H17NO2.ClH/c1-4-11-8(10)5-7(9)6(2)3;/h6-7H,4-5,9H2,1-3H3;1H
    • InChI Key： JHAWFIWKNHMVGB-UHFFFAOYSA-N
    • SMILES： Cl.O=C(CC(C(C)C)N)OCC

Computed Properties

  • Exact Mass: 195.1026065g/mol
  • Monoisotopic Mass: 195.1026065g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 5
  • Complexity: 123
  • Covalently-Bonded Unit Count: 2
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 52.3?2

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Pentanoic acid, 3-amino-4-methyl-, ethyl ester, hydrochloride Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Thionyl chloride Solvents: Ethanol ;  rt → -10 °C; 30 min, -10 °C
1.2 -10 °C → 25 °C; 1 h, 20 - 25 °C; 3 h, 40 °C
Reference
New access to racemic β3-amino acids
Nejman, Michal; et al, Tetrahedron, 2005, 61(35), 8536-8541

Production Method 2

Reaction Conditions
1.1 Reagents: Hydrochloric acid Solvents: Water ;  1 h, reflux
2.1 Reagents: Thionyl chloride Solvents: Ethanol ;  rt → -10 °C; 30 min, -10 °C
2.2 -10 °C → 25 °C; 1 h, 20 - 25 °C; 3 h, 40 °C
Reference
New access to racemic β3-amino acids
Nejman, Michal; et al, Tetrahedron, 2005, 61(35), 8536-8541

Production Method 3

Reaction Conditions
1.1 Reagents: Chlorotrimethylsilane Solvents: Ethanol ;  5 - 6 °C; 6 °C → rt; 2 - 3 h, reflux
Reference
Organosilicon synthesis of isocyanates: IV. Synthesis of isocyanates from aliphatic and alkylaromatic amino acid esters
Lebedev, A. V.; et al, Russian Journal of General Chemistry, 2007, 77(4), 581-585

Production Method 4

Reaction Conditions
1.1 Reagents: Thionyl chloride Solvents: Ethanol ;  50 °C; 2 h, reflux; 1 h, reflux
Reference
Organosilicon synthesis of isocyanates: III. Synthesis of aliphatic, carbocyclic, aromatic, and alkylaromatic (isocyanato)carboxylic acid esters
Lebedev, A. V.; et al, Russian Journal of General Chemistry, 2006, 76(7), 1069-1080

Production Method 5

Reaction Conditions
1.1 Catalysts: Sodium hydride Solvents: Tetrahydrofuran ;  30 min, cooled; 2 h, rt; rt → 10 °C
1.2 Reagents: Ammonium chloride Solvents: Water ;  10 °C
2.1 Reagents: Hydrochloric acid Solvents: Water ;  1 h, reflux
3.1 Reagents: Thionyl chloride Solvents: Ethanol ;  rt → -10 °C; 30 min, -10 °C
3.2 -10 °C → 25 °C; 1 h, 20 - 25 °C; 3 h, 40 °C
Reference
New access to racemic β3-amino acids
Nejman, Michal; et al, Tetrahedron, 2005, 61(35), 8536-8541

Pentanoic acid, 3-amino-4-methyl-, ethyl ester, hydrochloride Raw materials

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Pentanoic acid, 3-amino-4-methyl-, ethyl ester, hydrochloride Suppliers

Amadis Chemical Company Limited
Gold Member
Audited Supplier Audited Supplier
(CAS:864871-50-1)Pentanoic acid, 3-amino-4-methyl-, ethyl ester, hydrochloride
Order Number:A1057278
Stock Status:in Stock
Quantity:5g
Purity:99%
Pricing Information Last Updated:Thursday, 29 August 2024 17:46
Price ($):354.0

Pentanoic acid, 3-amino-4-methyl-, ethyl ester, hydrochloride Related Literature

864871-50-1 (Pentanoic acid, 3-amino-4-methyl-, ethyl ester, hydrochloride) Related Products

Recommended suppliers
Amadis Chemical Company Limited
(CAS:864871-50-1)Pentanoic acid, 3-amino-4-methyl-, ethyl ester, hydrochloride
A1057278
Purity:99%
Quantity:5g
Price ($):354.0
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