3-(2-Methylpropanamido)naphthalene-2-carboxylic acid - ≥95% , CAS No.926234-29-9

CAS: 926234-29-9 Cat. No.: M935335 Molecular Weight: 257.279 EC Number: 895-240-3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C(=O)NC1=CC2=CC=CC=C2C=C1C(=O)O
• IUPAC Name: 3-(2-methylpropanoylamino)naphthalene-2-carboxylic acid
• InChIKey: XYWAUUIQQPTWSQ-UHFFFAOYSA-N
• INCHI: 1S/C15H15NO3/c1-9(2)14(17)16-13-8-11-6-4-3-5-10(11)7-12(13)15(18)19/h3-9H,1-2H3,(H,16,17)(H,18,19)
• Molecular Weight: 257.279

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: N-arylamides 1-carboxy-2-haloaromatic compounds Branched fatty acids Unsaturated fatty acids Vinylogous amides Monocarboxylic acids and derivatives Carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalenecarboxylic acid - N-arylamide - 1-carboxy-2-haloaromatic compound - Branched fatty acid - Fatty acyl - Fatty acid - Unsaturated fatty acid - Vinylogous amide - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - 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: 257.279 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 257.105 Da
• Monoisotopic Mass: 257.105 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 353.000
• 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