3,4-Diaminobutanoic acid dihydrochloride - ≥97% , CAS No.109754-82-7

CAS: 109754-82-7 Cat. No.: D1044870 Molecular Weight: 191.05 EC Number: 852-720-7 PubChem CID: 54593130

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C(C(CN)N)C(=O)O.Cl.Cl
• IUPAC Name: 3,4-diaminobutanoic acid;dihydrochloride
• InChIKey: CYSOFTBXTQXELE-UHFFFAOYSA-N
• INCHI: 1S/C4H10N2O2.2ClH/c5-2-3(6)1-4(7)8;;/h3H,1-2,5-6H2,(H,7,8);2*1H
• Isomeric SMILES: C(C(CN)N)C(=O)O.Cl.Cl
• PubChem CID: 54593130
• Molecular Weight: 191.05

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: Amino fatty acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta amino acid or derivatives - Amino fatty acid - Fatty acid - Fatty acyl - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Primary aliphatic amine - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrochloride - Hydrocarbon derivative - 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

• Molecular Weight: 191.050 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 190.028 Da
• Monoisotopic Mass: 190.028 Da
• Topological Polar Surface Area: 89.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 84.100
• 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: 3

XLogP3