N10-(Trifluoroacetyl)pteroic acid - ≥95% , CAS No.37793-53-6

CAS: 37793-53-6 Cat. No.: I170005 Peso molecular: 408.29 Número EC: 624-434-0

GRADE & PURITY ≥95%

Synonyms

SCHEMBL1229438 | 10-(trifluoroacetyl)pteroic acid | AS-60426 | BDBM50099676 | BCP04835 | AMY10318 | SY323274 | 4-(N-((2-Amino-4-oxo-3,4-dihydropteridin-6-yl)methyl)-2,2,2-trifluoroacetamido)benzoic acid | N10-(Trifluoroacetyl)pteroic acid | 4-[(2-Amino-4-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

SCHEMBL1229438 | 10-(trifluoroacetyl)pteroic acid | AS-60426 | BDBM50099676 | BCP04835 | AMY10318 | SY323274 | 4-(N-((2-Amino-4-oxo-3, 4-dihydropteridin-6-yl)methyl)-2, 2, 2-trifluoroacetamido)benzoic acid | N10-(Trifluoroacetyl)pteroic acid | 4-[(2-Amino-4-

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504773272
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773272
• Sonrisas canónicas: C1=CC(=CC=C1C(=O)O)N(CC2=CN=C3C(=N2)C(=O)NC(=N3)N)C(=O)C(F)(F)F
• IUPAC Name: 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
• InChIKey: IJGIHDXKYQLIMA-UHFFFAOYSA-N
• INCHI: 1S/C16H11F3N6O4/c17-16(18,19)14(29)25(9-3-1-7(2-4-9)13(27)28)6-8-5-21-11-10(22-8)12(26)24-15(20)23-11/h1-5H,6H2,(H,27,28)(H3,20,21,23,24,26)
• Isómeros SMILES: C1=CC(=CC=C1C(=O)O)N(CC2=CN=C3C(=N2)C(=O)NC(=N3)N)C(=O)C(F)(F)F
• WGK Alemania: 3
• Peso molecular: 408.29
• Reaxy-Rn: 1233362
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1233362&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Pterins and derivatives Anilides Benzoic acids Benzoyl derivatives Pyrimidones Aminopyrimidines and derivatives Pyrazines Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Alkyl fluorides Organic oxides Organofluorides Primary amines Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Pterin - Pteridine - Benzoic acid - Anilide - Benzoyl - Aminopyrimidine - Pyrimidone - Pyrimidine - Pyrazine - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Amino acid - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Alkyl halide - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Hydrocarbon derivative - Alkyl fluoride - Organic oxide - Organic nitrogen compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 270°C
• Peso molecular: 408.290 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 408.079 Da
• Monoisotopic Mass: 408.079 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 707.000
• 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