CL-415786 - 10mM in DMSO , CAS No.87253-83-6

CAS: 87253-83-6 Cat. No.: C426599 Peso molecular: 197.28

GRADE & PURITY 10mM in DMSO

Synonyms

87253-83-6|5,7-dimethyl[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate|5,7-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate|1,3,4-Thiadiazolo(3,2-a)pyrimidin-4-ium, 2,3-dihydro-5,7-dimethyl-2-thioxo-, hydroxide, inner salt|BRN 4451113|Camb

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

antimicrobial activity

Specifications

Sinónimos

87253-83-6 | 5, 7-dimethyl[1, 3, 4]thiadiazolo[3, 2-a]pyrimidin-4-ium-2-thiolate | 5, 7-dimethyl-[1, 3, 4]thiadiazolo[3, 2-a]pyrimidin-4-ium-2-thiolate | 1, 3, 4-Thiadiazolo(3, 2-a)pyrimidin-4-ium, 2, 3-dihydro-5, 7-dimethyl-2-thioxo-, hydroxide, inner salt | BRN 4451113 | Camb

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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

Propiedades del producto

• ALogP: 1.629
• hba_count: 2

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=[N+]2C(=N1)SC(=N2)[S-])C
• IUPAC Name: 5,7-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate
• InChIKey: JQJIIAGVULRAON-UHFFFAOYSA-N
• INCHI: 1S/C7H7N3S2/c1-4-3-5(2)10-6(8-4)12-7(11)9-10/h3H,1-2H3
• Isómeros SMILES: CC1=CC(=[N+]2C(=N1)SC(=N2)[S-])C
• Peso molecular: 197.28
• Reaxy-Rn: 4451113
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4451113&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidines and pyrimidine derivatives
• Alternative Parents: Thiadiazoles Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrimidine - Heteroaromatic compound - Thiadiazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrimidines and pyrimidine derivatives. These are compounds containing a pyrimidne ring, which is a six-member aromatic heterocycle which consists of two nitrogen atoms (at positions 1 and 3) and four 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

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 197.300 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 197.008 Da
• Monoisotopic Mass: 197.008 Da
• Topological Polar Surface Area: 59.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 178.000
• 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