CL-415786 - ≥98% , CAS No.87253-83-6

CAS: 87253-83-6 Cat. No.: C416706 Formula: C₇H₇N₃S₂ Peso molecolare: 197.28

GRADE & PURITY ≥98%

Synonyms

1,3,4-Thiadiazolo(3,2-a)pyrimidin-4-ium, 2,3-dihydro-5,7-dimethyl-2-thioxo-, hydroxide, inner salt | DTXSID30236239 | AKOS000115882 | 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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinonimi

1,3,4-Thiadiazolo(3,2-a)pyrimidin-4-ium, 2,3-dihydro-5,7-dimethyl-2-thioxo-, hydroxide, inner salt | DTXSID30236239 | AKOS000115882 | 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

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Proprietà del prodotto

• ALogP: 1.629
• hba_count: 2

Nomi e identificatori

• Pubchem Sid: 488191478
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191478
• Sorrisi canonici: 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
• Isomeri SMILES: CC1=CC(=[N+]2C(=N1)SC(=N2)[S-])C
• Peso molecolare: 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
    • Classe Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 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