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

COA

Grade & Purity:

≥98%(T)

Cas Number: 3176-77-0
Molecular Weight: 321.41
MDL number: MFCD00192323
PubChem CID: 102378

In stock

Item Number

M133109

Grouped product items
SKU	Size	Availability	Price	Qty
M133109-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$172.90
M133109-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$515.90

Basic Description

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 Temp	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.

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
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

Names and Identifiers

IUPAC Name	3-(2-methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonate
INCHI	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
InChIKey	DTCXTTJRDSLBBR-UHFFFAOYSA-N
Smiles	CC1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CCCS(=O)(=O)[O-]
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=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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 Å²
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

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