Sodium 4-aminohippurate - Moligand™, ≥98% , CAS No.94-16-6

CAS: 94-16-6 Cat. No.: S347556 Molecular Weight: 216.17 PubChem CID: 443971

GRADE & PURITY Moligand™, ≥98%

Synonyms

InChI=1/C13H17NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9H,2,7,10,14H2,1H3/b4-3- | Aminohippurate sodium (USP) | Aminohippuric acid Sodium salt | Sodium para-Aminohippurate | AKOS023093308 | PARA-AMINOHIPPURATE SODIUM [INJECTION] | Q27114208 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Sodium 4-aminohippurate (4-Aminohippuric acid sodium salt) is a derivative of hippuric acid.

Specifications

Synonyms

InChI=1/C13H17NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6, 8-9H, 2, 7, 10, 14H2, 1H3/b4-3- | Aminohippurate sodium (USP) | Aminohippuric acid Sodium salt | Sodium para-Aminohippurate | AKOS023093308 | PARA-AMINOHIPPURATE SODIUM [INJECTION] | Q27114208 |

Specifications & Purity

Moligand™, ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504758817
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758817
• Canonical Smiles: C1=CC(=CC=C1C(=O)NCC(=O)[O-])N.[Na+]
• IUPAC Name: sodium;2-[(4-aminobenzoyl)amino]acetate
• InChIKey: UNZMYCAEMNVPHX-UHFFFAOYSA-M
• INCHI: 1S/C9H10N2O3.Na/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13;/h1-4H,5,10H2,(H,11,14)(H,12,13);/q;+1/p-1
• Isomeric SMILES: C1=CC(=CC=C1C(=O)NCC(=O)[O-])N.[Na+]
• PubChem CID: 443971
• Molecular Weight: 216.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives
            • Level7 Hippuric acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides - Hippuric acids and derivatives
• Direct Parent: Hippuric acids
• Alternative Parents: N-acyl-alpha amino acids Aminobenzamides Aniline and substituted anilines Benzoyl derivatives Secondary carboxylic acid amides Amino acids Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Carbonyl compounds Organic sodium salts Organic zwitterions Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Aminobenzamide - Aminobenzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid salt - Amino acid - Organic alkali metal salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Primary amine - Organic zwitterion - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic salt - Organic sodium salt - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
• External Descriptors: organic sodium salt

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: 216.170 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 216.051 Da
• Monoisotopic Mass: 216.051 Da
• Topological Polar Surface Area: 95.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 227.000
• 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

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