METHENAMINE MANDELATE - ≥99% , CAS No.587-23-5

CAS: 587-23-5 Cat. No.: M691816 Peso molecular: 292.33 PubChem CID: 11478

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: C1N2CN3CN1CN(C2)C3.C1=CC=C(C=C1)C(C(=O)O)O
• IUPAC Name: 2-hydroxy-2-phenylacetic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
• InChIKey: UXNFIJPHRQEWRQ-UHFFFAOYSA-N
• INCHI: 1S/C8H8O3.C6H12N4/c9-7(8(10)11)6-4-2-1-3-5-6;1-7-2-9-4-8(1)5-10(3-7)6-9/h1-5,7,9H,(H,10,11);1-6H2
• Isómeros SMILES: C1N2CN3CN1CN(C2)C3.C1=CC=C(C=C1)C(C(=O)O)O
• PubChem CID: 11478
• Peso molecular: 292.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Triazinanes
      • Subclass 1,3,5-triazinanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Triazinanes
• Subclass: 1,3,5-triazinanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3,5-triazinanes
• Alternative Parents: Monocarboxylic acids and derivatives Azacyclic compounds Aminals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: 1,3,5-triazinane - Azacycle - Monocarboxylic acid or derivatives - Aminal - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1,3,5-triazinanes. These are triazinanes having three nitrogen ring atoms at the 1-, 3-, and 5- positions.
• 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: 292.330 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 292.154 Da
• Monoisotopic Mass: 292.154 Da
• Topological Polar Surface Area: 70.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 223.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3