1-Amino-6-methoxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid - ≥95% , CAS No.153707-94-9

CAS: 153707-94-9 Cat. No.: A1003485 Molecular Weight: 221.26 PubChem CID: 19389968

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)C(CCC2)(C(=O)O)N
• IUPAC Name: 1-amino-6-methoxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• InChIKey: DQSOGXBMZXYQOZ-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO3/c1-16-9-4-5-10-8(7-9)3-2-6-12(10,13)11(14)15/h4-5,7H,2-3,6,13H2,1H3,(H,14,15)
• Isomeric SMILES: COC1=CC2=C(C=C1)C(CCC2)(C(=O)O)N
• PubChem CID: 19389968
• Molecular Weight: 221.26

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 Alpha amino acids Anisoles Aralkylamines Alkyl aryl ethers Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-naphthalenecarboxylic acid - Alpha-amino acid - Alpha-amino acid or derivatives - Tetralin - Anisole - Phenol ether - Alkyl aryl ether - Aralkylamine - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Primary amine - Hydrocarbon derivative - Primary aliphatic amine - Amine - Organooxygen compound - Organonitrogen compound - 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: 221.250 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 221.105 Da
• Monoisotopic Mass: 221.105 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 281.000
• 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: 1