3-Methyl-2-benzothiazolinonehydrazone Hydrochloride - ≥98%(HPLC)(T) , CAS No.4338-98-1

CAS: 4338-98-1 Cat. No.: M158208 Molecular Weight: 215.7 Beilstein Registry Number: 27(1)271 EC Number: 224-393-5

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

BCP11674 | 3-Methyl-2-benzothiazolinone hydrazone hydrochloride | 3-Methyl-2-Benzothiazolinonehydrazone HCl | DTXSID60884060 | OEZPVSPULCMUQB-UHFFFAOYSA-N | 3-Methyl-2-benzothiazolone hydrazone hydrochloride | M0160 | (3-methyl-1,3-benzothiazol-2-ylidene)

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BCP11674 | 3-Methyl-2-benzothiazolinone hydrazone hydrochloride | 3-Methyl-2-Benzothiazolinonehydrazone HCl | DTXSID60884060 | OEZPVSPULCMUQB-UHFFFAOYSA-N | 3-Methyl-2-benzothiazolone hydrazone hydrochloride | M0160 | (3-methyl-1, 3-benzothiazol-2-ylidene)

Specifications & Purity

≥98%(HPLC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 488185500
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185500
• Canonical Smiles: CN1C2=CC=CC=C2SC1=NN.Cl
• IUPAC Name: (3-methyl-1,3-benzothiazol-2-ylidene)hydrazine;hydrochloride
• InChIKey: OEZPVSPULCMUQB-UHFFFAOYSA-N
• INCHI: 1S/C8H9N3S.ClH/c1-11-6-4-2-3-5-7(6)12-8(11)10-9;/h2-5H,9H2,1H3;1H
• Isomeric SMILES: CN1C2=CC=CC=C2SC1=NN.Cl
• RTECS: DL7160200
• Molecular Weight: 215.7
• Beilstein: 27(1)271
• Reaxy-Rn: 3571041
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3571041&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzenoids Thiazoles Heteroaromatic compounds Hydrazones Azacyclic compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Azacycle - Hydrazone - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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

Chemical and Physical Properties

• Solubility: Soluble in water
• Sensitivity: Light Sensitive
• Molecular Weight: 215.700 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 215.028 Da
• Monoisotopic Mass: 215.028 Da
• Topological Polar Surface Area: 66.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 204.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

XLogP3

References

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