α-Amino-γ-butyrolactone Hydrobromide - ≥98%(N)(T) , CAS No.6305-38-0

CAS: 6305-38-0 Cat. No.: A151131 Molecular Weight: 182.02 Beilstein Registry Number: 4530080 EC Number: 228-614-6

GRADE & PURITY ≥98%(N)(T)

Synonyms

(+/-)-alpha-Amino-gamma-butyrolactone hydrobromide | 2-aminobutyrolactone hydrobromide | alpha-Aminobutyrolactone hydrobromide | 2-nitro-benzamide | SCHEMBL1034274 | alpha-Amino-gamma-butyrolactone hydrobromide | (+/-)-alpha-Amino-gamma-butyrolactone hydr

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(+/-)-alpha-Amino-gamma-butyrolactone hydrobromide | 2-aminobutyrolactone hydrobromide | alpha-Aminobutyrolactone hydrobromide | 2-nitro-benzamide | SCHEMBL1034274 | alpha-Amino-gamma-butyrolactone hydrobromide | (+/-)-alpha-Amino-gamma-butyrolactone hydr

Specifications & Purity

≥98%(N)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(N)(T)

Names and Identifiers

• Canonical Smiles: C1COC(=O)C1N.Br
• IUPAC Name: 3-aminooxolan-2-one;hydrobromide
• InChIKey: MKLNTBLOABOJFZ-UHFFFAOYSA-N
• INCHI: 1S/C4H7NO2.BrH/c5-3-1-2-7-4(3)6;/h3H,1-2,5H2;1H
• Isomeric SMILES: C1COC(=O)C1N.Br
• WGK Germany: 3
• Molecular Weight: 182.02
• Beilstein: 4530080
• Reaxy-Rn: 4530084
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4530084&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Gamma butyrolactones Tetrahydrofurans Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Hydrobromides Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Gamma butyrolactone - Tetrahydrofuran - Carboxylic acid ester - Lactone - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrobromide - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in water; Soluble in Methanol,Ethanol
• Melt Point(°C): 237 °C
• Molecular Weight: 182.020 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 180.974 Da
• Monoisotopic Mass: 180.974 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 91.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Yuguang Wang, Mengjing Wu, Huifang Zheng, Dongmei Wu, Panpan Yao, Wenjing Li, Kexin Jin, Xinjun Yu.  (2024)  Biomanufacture of L-homoserine lactone building block: A strategy for preparing γ-substituted L-amino acids by modular reaction.  ENZYME AND MICROBIAL TECHNOLOGY,      [PMID:38377656] [10.1016/j.enzmictec.2024.110411]