(S)-2-Amino-1,2,3,4-tetrahydro-2-naphthalenecarboxylic acid - ≥95% , CAS No.104974-45-0

CAS: 104974-45-0 Cat. No.: S1329211 Molecular Weight: 191.23 EC Number: 634-644-4

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C[C@](CC2=CC=CC=C21)(C(=O)O)N
• IUPAC Name: (2S)-2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid
• InChIKey: CDULPPOISZOUTK-NSHDSACASA-N
• INCHI: 1S/C11H13NO2/c12-11(10(13)14)6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-7,12H2,(H,13,14)/t11-/m0/s1
• Molecular Weight: 191.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxylic acids
• Alternative Parents: Tetralins L-alpha-amino acids D-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: 2-naphthalenecarboxylic acid - Alpha-amino acid - Alpha-amino acid or derivatives - L-alpha-amino acid - D-alpha-amino acid - Tetralin - Aralkylamine - Quaternary ammonium salt - Carboxylic acid salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Primary aliphatic amine - Organic nitrogen compound - Carbonyl group - Amine - Organic oxygen compound - Organic zwitterion - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenecarboxylic acids. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• 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: 191.230 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 191.095 Da
• Monoisotopic Mass: 191.095 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 241.000
• 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