(R)-3-Amino-4-(4-nitro-phenyl)-butyric acid hcl - ≥95% , CAS No.331763-78-1

CAS: 331763-78-1 Cat. No.: R183763 Molecular Weight: 260.7 PubChem CID: 45026879

GRADE & PURITY ≥95%

Synonyms

(3R)-3-amino-4-(4-nitrophenyl)butanoic acid;hydrochloride | (R)-3-AMINO-4-(4-NITROPHENYL)BUTANOIC ACID HYDROCHLORIDE | (R)-3-Amino-4-(4-nitrophenyl)-butanoic acid hydrochloride | AKOS016843702 | (r)-3-amino-4-(4-nitrophenyl)butyric acid hcl | (R)-3-AMINO-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(3R)-3-amino-4-(4-nitrophenyl)butanoic acid;hydrochloride | (R)-3-AMINO-4-(4-NITROPHENYL)BUTANOIC ACID HYDROCHLORIDE | (R)-3-Amino-4-(4-nitrophenyl)-butanoic acid hydrochloride | AKOS016843702 | (r)-3-amino-4-(4-nitrophenyl)butyric acid hcl | (R)-3-AMINO-

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CC(CC(=O)O)N)[N+](=O)[O-].Cl
• IUPAC Name: (3R)-3-amino-4-(4-nitrophenyl)butanoic acid;hydrochloride
• InChIKey: WPIIXVVGUXXORP-DDWIOCJRSA-N
• INCHI: 1S/C10H12N2O4.ClH/c11-8(6-10(13)14)5-7-1-3-9(4-2-7)12(15)16;/h1-4,8H,5-6,11H2,(H,13,14);1H/t8-;/m1./s1
• Isomeric SMILES: C1=CC(=CC=C1C[C@H](CC(=O)O)N)[N+](=O)[O-].Cl
• PubChem CID: 45026879
• Molecular Weight: 260.7

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: Amphetamines and derivatives Nitrobenzenes Nitroaromatic compounds Amino fatty acids Aralkylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Hydrochlorides Monoalkylamines Organic oxides Organic zwitterions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - Amphetamine or derivatives - Nitrobenzene - Nitroaromatic compound - Amino fatty acid - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Amino acid - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Carboxylic acid - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Organic zwitterion - Organic salt - Primary aliphatic amine - Hydrochloride - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic 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: 260.670 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 260.056 Da
• Monoisotopic Mass: 260.056 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 256.000
• 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

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