N-Nitroso-2-methylthiazolidine 4-Carboxylic Acid (NCTA) , CAS No.103659-08-1

CAS: 103659-08-1 Cat. No.: N275484 Molecular Weight: 176.19

Synonyms

DTXSID30908540 | 4-Thiazolidinecarboxylicacid, 2-methyl-3-nitroso- | 2-methyl-3-nitroso-1,3-thiazolidine-4-carboxylic acid | NMTCA | N-Nitroso-2-methylthiazolidine 4-Carboxylic Acid | 2-Methyl-N-nitrosothiazolidine-4-carboxylic acid | HY-115773 | 4-Thiazo

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store In the Dark. This product is air and light sensitive and impurities can occur as a result of air oxidation or due to metabolism by microbes.

Specifications

Synonyms

DTXSID30908540 | 4-Thiazolidinecarboxylicacid, 2-methyl-3-nitroso- | 2-methyl-3-nitroso-1, 3-thiazolidine-4-carboxylic acid | NMTCA | N-Nitroso-2-methylthiazolidine 4-Carboxylic Acid | 2-Methyl-N-nitrosothiazolidine-4-carboxylic acid | HY-115773 | 4-Thiazo

Biochemical and Physiological Mechanisms

Carcinogenic N-nitrosamino acid. Compound from cooked food.

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Names and Identifiers

• Canonical Smiles: CC1N(C(CS1)C(=O)O)N=O
• IUPAC Name: 2-methyl-3-nitroso-1,3-thiazolidine-4-carboxylic acid
• InChIKey: IENHCEGSGRQUTP-UHFFFAOYSA-N
• INCHI: 1S/C5H8N2O3S/c1-3-7(6-10)4(2-11-3)5(8)9/h3-4H,2H2,1H3,(H,8,9)
• Isomeric SMILES: CC1N(C(CS1)C(=O)O)N=O
• Molecular Weight: 176.19
• Reaxy-Rn: 10152409
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10152409&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Thiazolidines Organic N-nitroso compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Thiazolidine - Organic n-nitroso compound - Organic nitroso compound - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Dialkylthioether - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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 DMSO
• Sensitivity: air and light sensitive
• Molecular Weight: 176.200 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 176.026 Da
• Monoisotopic Mass: 176.026 Da
• Topological Polar Surface Area: 95.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 187.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1