5-(Benzo[d][1,3]dioxol-5-yl)picolinic acid - ≥98% , CAS No.1242339-65-6

CAS: 1242339-65-6 Cat. No.: B190264 Peso molecular: 243.22 PubChem CID: 50998566

GRADE & PURITY ≥98%

Synonyms

AKOS016013326 | 5-(Benzo[1,3]-dioxol-5yl)-picolinic acid | 5-(Benzo[d][1,3]dioxol-5-yl)picolinicacid | 5-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid | 2-Pyridinecarboxylic acid, 5-(1,3-benzodioxol-5-yl)- | 5-(3,4-Methylenedioxyphenyl)picolinic acid |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS016013326 | 5-(Benzo[1, 3]-dioxol-5yl)-picolinic acid | 5-(Benzo[d][1, 3]dioxol-5-yl)picolinicacid | 5-(1, 3-benzodioxol-5-yl)pyridine-2-carboxylic acid | 2-Pyridinecarboxylic acid, 5-(1, 3-benzodioxol-5-yl)- | 5-(3, 4-Methylenedioxyphenyl)picolinic acid |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1OC2=C(O1)C=C(C=C2)C3=CN=C(C=C3)C(=O)O
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
• InChIKey: BXNYEVLXUVJXME-UHFFFAOYSA-N
• INCHI: 1S/C13H9NO4/c15-13(16)10-3-1-9(6-14-10)8-2-4-11-12(5-8)18-7-17-11/h1-6H,7H2,(H,15,16)
• Isómeros SMILES: C1OC2=C(O1)C=C(C=C2)C3=CN=C(C=C3)C(=O)O
• PubChem CID: 50998566
• Peso molecular: 243.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Pyridinecarboxylic acids Benzenoids Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyridine - Benzenoid - Heteroaromatic compound - Acetal - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 243.210 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 243.053 Da
• Monoisotopic Mass: 243.053 Da
• Topological Polar Surface Area: 68.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 322.000
• 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