{2-[(6-Methyl-1,3-benzodioxol-5-yl)amino]-2-oxoethoxy}acetic acid - ≥97% , CAS No.893781-54-9

CAS: 893781-54-9 Cat. No.: M1006099 PubChem CID: 5312026

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1NC(=O)COCC(=O)O)OCO2
• IUPAC Name: 2-[2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-2-oxoethoxy]acetic acid
• InChIKey: YONZATMSFLMTKG-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO6/c1-7-2-9-10(19-6-18-9)3-8(7)13-11(14)4-17-5-12(15)16/h2-3H,4-6H2,1H3,(H,13,14)(H,15,16)
• Isomeric SMILES: CC1=CC2=C(C=C1NC(=O)COCC(=O)O)OCO2
• PubChem CID: 5312026

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: N-arylamides Benzenoids Secondary carboxylic acid amides Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - N-arylamide - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Acetal - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 267.230 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 267.074 Da
• Monoisotopic Mass: 267.074 Da
• Topological Polar Surface Area: 94.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 347.000
• 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