(S)-Methyl 3-aminobutanoate hydrochloride - ≥96% , CAS No.139243-55-3

CAS: 139243-55-3 Cat. No.: S587134 Molecular Weight: 153.61 EC Number: 817-000-9

GRADE & PURITY ≥96%

Synonyms

Methyl (S)-3-aminobutanoate Hydrochloride | (S)-Methyl3-aminobutanoatehydrochloride | AS-40285 | YNRQJTGGWNTZLJ-WCCKRBBISA-N | Butanoic acid, 3-amino-, methyl ester, hydrochloride (1:1), (3S)- | SCHEMBL15903971 | AKOS025287189 | (S)-Methyl 3-aminobutanoat

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Methyl (S)-3-aminobutanoate Hydrochloride | (S)-Methyl3-aminobutanoatehydrochloride | AS-40285 | YNRQJTGGWNTZLJ-WCCKRBBISA-N | Butanoic acid, 3-amino-, methyl ester, hydrochloride (1:1), (3S)- | SCHEMBL15903971 | AKOS025287189 | (S)-Methyl 3-aminobutanoat

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC(CC(=O)OC)N.Cl
• IUPAC Name: methyl (3S)-3-aminobutanoate;hydrochloride
• InChIKey: YNRQJTGGWNTZLJ-WCCKRBBISA-N
• INCHI: 1S/C5H11NO2.ClH/c1-4(6)3-5(7)8-2;/h4H,3,6H2,1-2H3;1H/t4-;/m0./s1
• Isomeric SMILES: C[C@@H](CC(=O)OC)N.Cl
• Molecular Weight: 153.61
• Reaxy-Rn: 4324333
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4324333&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 Beta amino acids and derivatives

• 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
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Fatty acid methyl esters Methyl esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta amino acid or derivatives - Fatty acid ester - Fatty acid methyl ester - Fatty acyl - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Amine - Hydrochloride - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Primary aliphatic amine - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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

• Sensitivity: Moisture sensitive
• Molecular Weight: 153.610 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 153.056 Da
• Monoisotopic Mass: 153.056 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 82.500
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3