2-Thioxo-2,3-dihydropyrido[3,4-d]pyrimidin-4(1H)-one - ≥96% , CAS No.412341-42-5

CAS: 412341-42-5 Cat. No.: S176441 Peso molecular: 179.199 PubChem CID: 22832095

GRADE & PURITY ≥96%

Synonyms

SCHEMBL9979350 | SY069207 | 2-thioxo-2,3-dihydropyrido[3,4-d]pyrimidin-4-one | 2,3-dihydro-2-thioxopyrido[3,4-d]pyrimidin-4(1h)-one | BPHCSRXTRKZVDY-UHFFFAOYSA-N | AS-46500 | FT-0769393 | 2-Mercapto-pyrido[3,4-d]pyrimidin-4-ol | 2-Thioxo-2,3-dihydropyrido

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

SCHEMBL9979350 | SY069207 | 2-thioxo-2, 3-dihydropyrido[3, 4-d]pyrimidin-4-one | 2, 3-dihydro-2-thioxopyrido[3, 4-d]pyrimidin-4(1h)-one | BPHCSRXTRKZVDY-UHFFFAOYSA-N | AS-46500 | FT-0769393 | 2-Mercapto-pyrido[3, 4-d]pyrimidin-4-ol | 2-Thioxo-2, 3-dihydropyrido

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 488200237
• Sonrisas canónicas: C1=CN=CC2=C1C(=O)NC(=S)N2
• IUPAC Name: 2-sulfanylidene-1H-pyrido[3,4-d]pyrimidin-4-one
• InChIKey: BPHCSRXTRKZVDY-UHFFFAOYSA-N
• INCHI: 1S/C7H5N3OS/c11-6-4-1-2-8-3-5(4)9-7(12)10-6/h1-3H,(H2,9,10,11,12)
• Isómeros SMILES: C1=CN=CC2=C1C(=O)NC(=S)N2
• PubChem CID: 22832095
• Peso molecular: 179.199

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridopyrimidines
      • Subclass Pyrido[3,4-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridopyrimidines
• Subclass: Pyrido[3,4-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrido[3,4-d]pyrimidines
• Alternative Parents: Pyrimidones Pyrimidinethiones 2-Thiopyrimidines Pyridines and derivatives Vinylogous amides Heteroaromatic compounds Thioureas Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrido[3,4-d]pyrimidine - Pyrimidinethione - 2-thiopyrimidine - Pyrimidone - Thiopyrimidine - Pyridine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Thiourea - Lactam - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrido[3,4-d]pyrimidines. These are compounds containing the pyrido[3,4-d]pyrimidine ring system, which is a pyridopyrimidine isomer with three ring nitrogen atoms at the 1-, 3-, and 7- position.
• 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

• Sensibilidad: Moisture sensitive.
• Peso molecular: 179.200 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 179.015 Da
• Monoisotopic Mass: 179.015 Da
• Topological Polar Surface Area: 86.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 231.000
• 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