(S)-Amino-naphthalen-1-yl-acetic acid - ≥95% , CAS No.111820-05-4

CAS: 111820-05-4 Cat. No.: S1360781 Molecular Weight: 201.22

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC=C2[C@@H](C(=O)O)N
• IUPAC Name: (2S)-2-amino-2-naphthalen-1-ylacetic acid
• InChIKey: SCDZHZMVNQDLCM-NSHDSACASA-N
• INCHI: 1S/C12H11NO2/c13-11(12(14)15)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H,13H2,(H,14,15)/t11-/m0/s1
• Molecular Weight: 201.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: L-alpha-amino acids Aralkylamines Quaternary ammonium salts Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic zwitterions Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Alpha-amino acid - Alpha-amino acid or derivatives - Naphthalene - L-alpha-amino acid - Aralkylamine - Quaternary ammonium salt - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Hydrocarbon derivative - Amine - Primary aliphatic amine - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Organic salt - Organic zwitterion - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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: 201.220 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 201.079 Da
• Monoisotopic Mass: 201.079 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 242.000
• 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: 1