Methyl 4-aminobutyrate hydrochloride - ≥99% , CAS No.13031-60-2

CAS: 13031-60-2 Cat. No.: M124081 Molecular Weight: 153.61 Beilstein Registry Number: 3558996 EC Number: 629-526-4

GRADE & PURITY ≥99%

Synonyms

A-Abu-OMe.HCl | Methyl 4-aminobutyrate hydrochloride | Methyl 4-amino-butyrate hydrochloride | Methyl 4-aminobutyrate hydrochloride, >=99.0% (AT) | Methyl-4-aminobutanoate hydrochloride | 3-Methylbiphenyl-2-carbonitrile | Butanoic acid, 4-amino-, methyl e

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

A-Abu-OMe.HCl | Methyl 4-aminobutyrate hydrochloride | Methyl 4-amino-butyrate hydrochloride | Methyl 4-aminobutyrate hydrochloride, >=99.0% (AT) | Methyl-4-aminobutanoate hydrochloride | 3-Methylbiphenyl-2-carbonitrile | Butanoic acid, 4-amino-, methyl e

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504761472
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761472
• Canonical Smiles: COC(=O)CCCN.Cl
• IUPAC Name: methyl 4-aminobutanoate;hydrochloride
• InChIKey: WPGPRLVPWACBHW-UHFFFAOYSA-N
• INCHI: 1S/C5H11NO2.ClH/c1-8-5(7)3-2-4-6;/h2-4,6H2,1H3;1H
• Isomeric SMILES: COC(=O)CCCN.Cl
• WGK Germany: 3
• RTECS: ES7065000
• Molecular Weight: 153.61
• Beilstein: 3558996
• Reaxy-Rn: 3558996
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3558996&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 Gamma 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: Gamma amino acids and derivatives
• Alternative Parents: Fatty acid methyl esters Methyl esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Organic chloride salts Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Gamma amino acid or derivatives - Fatty acid ester - Fatty acid methyl ester - Fatty acyl - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Amine - Organic salt - Organic chloride salt - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Primary aliphatic amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma 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;Air sensitive
• Melt Point(°C): 124°C
• Molecular Weight: 153.610 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• 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: 72.800
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

References

1. Cheng-bin Gong, Xiao-xiao Ou, Song Liu, Yong-lei Jin, Hai-rong Huang, Qian Tang, Michael Hon-Wah Lam, Cheuk-fai Chow, Qian Tang.  (2016)  A molecular imprinting-based multifunctional chemosensor for phthalate esters.  DYES AND PIGMENTS,      [PMID:] [10.1016/j.dyepig.2016.10.047]