(3-Aminopropoxy)acetic acid - ≥95% , CAS No.61108-70-1

CAS: 61108-70-1 Cat. No.: A1353995 Molecular Weight: 133.147 PubChem CID: 362707

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C(CN)COCC(=O)O
• IUPAC Name: 2-(3-aminopropoxy)acetic acid
• InChIKey: PQRFOXXNMIPQFX-UHFFFAOYSA-N
• INCHI: 1S/C5H11NO3/c6-2-1-3-9-4-5(7)8/h1-4,6H2,(H,7,8)
• Isomeric SMILES: C(CN)COCC(=O)O
• PubChem CID: 362707
• Molecular Weight: 133.147

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 Amino acids

• 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: Amino acids
• Alternative Parents: Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Amino acid - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as amino acids. These are organic compounds that contain at least one carboxyl group and one amino group.
• 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

• Melt Point(°C): 190-191°
• Molecular Weight: 133.150 g/mol
• XLogP3: -3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 133.074 Da
• Monoisotopic Mass: 133.074 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 84.300
• 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: 1