Pentyl 4-amino-3-iodobenzoate - ≥95% , CAS No.1131614-38-4

CAS: 1131614-38-4 Cat. No.: P989135 Molecular Weight: 333.160

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCCOC(=O)C1=CC(=C(C=C1)N)I
• IUPAC Name: pentyl 4-amino-3-iodobenzoate
• InChIKey: NDFXZCWMHBUJCD-UHFFFAOYSA-N
• INCHI: 1S/C12H16INO2/c1-2-3-4-7-16-12(15)9-5-6-11(14)10(13)8-9/h5-6,8H,2-4,7,14H2,1H3
• Molecular Weight: 333.160

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Aminobenzoic acids and derivatives 3-halobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Iodobenzenes Aryl iodides Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Carboxylic acid ester - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organonitrogen compound - Organoiodide - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 333.160 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 333.023 Da
• Monoisotopic Mass: 333.023 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 223.000
• 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