2-Methyl-1-(3-Sulfopropyl)Naphtho[1,2-d]Thiazolium Inner Salt - ≥98%(T) , CAS No.3176-77-0

CAS: 3176-77-0 Cat. No.: M133109 Molecular Weight: 321.41 EC Number: 221-646-1

GRADE & PURITY ≥98%(T)

Synonyms

3176-77-0|2-METHYL-1-(3-SULFOPROPYL)NAPHTHO[1,2-D]THIAZOLIUM INNER SALT|2-Methyl-1-(3-sulphonatopropyl)naphtho(1,2-d)thiazolium|3-(2-Methylnaphtho[1,2-d]thiazol-1-ium-1-yl)propane-1-sulfonate|EINECS 221-646-1|SCHEMBL7250099|2-Methyl-3-(3'-sulfopropyl)(1,2

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

3176-77-0 | 2-METHYL-1-(3-SULFOPROPYL)NAPHTHO[1, 2-D]THIAZOLIUM INNER SALT | 2-Methyl-1-(3-sulphonatopropyl)naphtho(1, 2-d)thiazolium | 3-(2-Methylnaphtho[1, 2-d]thiazol-1-ium-1-yl)propane-1-sulfonate | EINECS 221-646-1 | SCHEMBL7250099 | 2-Methyl-3-(3'-sulfopropyl)(1, 2

Specifications & Purity

≥98%(T)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(T)

Names and Identifiers

• Canonical Smiles: CC1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CCCS(=O)(=O)[O-]
• IUPAC Name: 3-(2-methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonate
• InChIKey: DTCXTTJRDSLBBR-UHFFFAOYSA-N
• INCHI: 1S/C15H15NO3S2/c1-11-16(9-4-10-21(17,18)19)15-13-6-3-2-5-12(13)7-8-14(15)20-11/h2-3,5-8H,4,9-10H2,1H3
• Isomeric SMILES: CC1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CCCS(=O)(=O)[O-]
• Molecular Weight: 321.41
• Reaxy-Rn: 4155903
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4155903&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Naphthothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Naphthothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthothiazoles
• Alternative Parents: Naphthalenes Benzothiazoles Thiazoles Sulfonyls Organosulfonic acids Heteroaromatic compounds Alkanesulfonic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthothiazole - Naphthalene - 1,3-benzothiazole - Benzenoid - Heteroaromatic compound - Alkanesulfonic acid - Thiazole - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthothiazoles. These are polycyclic aromatic compounds containing a thiazole fused to a naphthalene. Thiazole is a 5-membered aromatic ring containing three carbon, one oxygen, and one nitrogen atom. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• 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

• Melt Point(°C): 258-264℃
• Molecular Weight: 321.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 321.049 Da
• Monoisotopic Mass: 321.049 Da
• Topological Polar Surface Area: 97.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 449.000
• 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