(R)-isoindoline-1-carboxylic acid - ≥98% , CAS No.1388796-96-0

CAS: 1388796-96-0 Cat. No.: R1340436 Molecular Weight: 163.17

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C2=CC=CC=C2[C@@H](N1)C(=O)O
• IUPAC Name: (1R)-2,3-dihydro-1H-isoindole-1-carboxylic acid
• InChIKey: OFKFBEJYOHXPIA-MRVPVSSYSA-N
• INCHI: 1S/C9H9NO2/c11-9(12)8-7-4-2-1-3-6(7)5-10-8/h1-4,8,10H,5H2,(H,11,12)/t8-/m1/s1
• Molecular Weight: 163.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Sugar acids and derivatives
          • Level6 Sugar amino acids and derivatives
            • Level7 Bicyclic amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives - Sugar amino acids and derivatives
• Direct Parent: Bicyclic amino acids and derivatives
• Alternative Parents: D-alpha-amino acids Isoindolines Isoindoles Aralkylamines Benzenoids Quaternary ammonium salts Carboxylic acid salts Azacyclic compounds Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bicyclic amino acid - Alpha-amino acid - Alpha-amino acid or derivatives - D-alpha-amino acid - Isoindoline - Isoindole - Isoindole or derivatives - Aralkylamine - Benzenoid - Quaternary ammonium salt - Carboxylic acid salt - Carboxylic acid derivative - Azacycle - Carboxylic acid - Secondary aliphatic amine - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Amine - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Organic zwitterion - Carbonyl group - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bicyclic amino acids and derivatives. These are sugar amino acids in which the amino acid is attached to or partly borne within a bicyclic ring system.
• 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: 163.170 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 163.063 Da
• Monoisotopic Mass: 163.063 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 193.000
• 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