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

CAS: 4338-98-1 Cat. No.: M158208 Peso molecular: 215.7 Beilstein Registry Number: 27(1)271 Número EC: 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

Sinónimos

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)

Especificaciones y pureza

≥98%(HPLC)(T)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(HPLC)(T)

Nombres e identificadores

• Pubchem Sid: 488185500
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185500
• Sonrisas canónicas: 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
• Isómeros SMILES: CN1C2=CC=CC=C2SC1=NN.Cl
• RTECS: DL7160200
• Peso molecular: 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
    • Clase Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in water
• Sensibilidad: Light Sensitive
• Peso molecular: 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

Referencias

1. Zhen Lin, Linlin Zheng, Wensong Yao, Shijun Liu, Yemei Bu, Qi Zeng, Xiaomin Zhang, Haohua Deng, Xinhua Lin, Wei Chen.  (2020)  A facile route for constructing Cu–N–C peroxidase mimics.  Journal of Materials Chemistry B,  8  (37): (8599-8606).  [PMID:32820298] [10.1039/D0TB01494J]

2. Qian Zhang, Shuai Fan, Mengjia Tang, Chenyu Wang, Xiaoxiao Li, Yuanyuan Jin, Zhaoyong Yang.  (2024)  Computation-Guided Rational Design of Cysteine-Less Protein Variants in Engineered hCGL.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:38651303] [10.1021/acs.jafc.3c06821]

3. Qian Zhang, Xudong Lü, Yuanyuan Jin, Mengjia Tang, Miao Wang, Sen Zou, Shuai Fan, Zhaoyong Yang.  (2025)  Computational Insights into Cyst(e)inase for Cysteine and Cystine Depletion Therapies: Free Energy Calculations, Evolutionary Conservation, and Molecular Dynamics Simulations.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:40757746] [10.1021/acs.jafc.5c02091]

4. Xueming Bao, Yun Yuan, Zirong Li, Yuanyuan Yu, Li Cui, Man Zhou, Qiang Wang, Ping Wang.  (2024)  Natural polysaccharide-dominated synthesis of MnO2 nanoparticles as textile coating for efficiently removing indoor bacteria and air pollutants.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.152285]

5. Xueming Bao, Zirong Li, Dongyu Zhu, Bo Xu, Man Zhou, Yuanyuan Yu, Qiang Wang, Ping Wang.  (2025)  Sliver-doped manganese oxide hollow nanospheres as dual-functional textile coatings for antibacterial and formaldehyde elimination.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:40010092] [10.1016/j.jcis.2025.02.166]

6. Xueming Bao, Leilei Wu, Biaobiao Yan, Ying Liu, Man Zhou, Qiang Wang, Ping Wang.  (2025)  MXene@MnO2 hybrid as durable ‘brick-mud’ coatings for fabricating anti-bacterial textiles with HCHO removal capacity.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.160945]

7. Xueming Bao, Leilei Wu, Yun Yuan, Li Cui, Ying Liu, Yuanyuan Yu, Qiang Wang, Ping Wang.  (2025)  Functionalizing cellulose textiles for indoor pollutant removal through facile and durable redox assembly.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:40185432] [10.1016/j.ijbiomac.2025.142788]