2-Amino-4-naphthalen-1-yl-thiophene-3-carboxylic acid methyl ester - ≥95% , CAS No.350997-17-0

CAS: 350997-17-0 Cat. No.: A699427 Molecular Weight: 283.35 EC Number: 672-052-8 PubChem CID: 1351988

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(SC=C1C2=CC=CC3=CC=CC=C32)N
• IUPAC Name: methyl 2-amino-4-naphthalen-1-ylthiophene-3-carboxylate
• InChIKey: WTDVPXJTBONOAX-UHFFFAOYSA-N
• INCHI: 1S/C16H13NO2S/c1-19-16(18)14-13(9-20-15(14)17)12-8-4-6-10-5-2-3-7-11(10)12/h2-9H,17H2,1H3
• Isomeric SMILES: COC(=O)C1=C(SC=C1C2=CC=CC3=CC=CC=C32)N
• PubChem CID: 1351988
• Molecular Weight: 283.35

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: Thiophene carboxylic acids and derivatives 2-aminothiophenes Vinylogous amides Methyl esters Heteroaromatic compounds Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Thiophene carboxylic acid or derivatives - 2-aminothiophene - Thiophene - Methyl ester - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Amine - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic 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: 283.300 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 283.067 Da
• Monoisotopic Mass: 283.067 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 362.000
• 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: 1