3-Isothioureidopropionic Acid - ≥90% , CAS No.5398-29-8

CAS: 5398-29-8 Cat. No.: I121960 Formula: C₄H₈N₂O₂S Peso molecolare: 148.185 Numero EC: 226-430-0

GRADE & PURITY ≥90%

Synonyms

5398-29-8|3-(Amidinothio)propionic acid|3-ISOTHIOUREIDOPROPIONIC ACID|3-carbamimidoylsulfanylpropanoic acid|beta-Isothiureidopropionic acid|3-(Aminoiminomethyl)thiopropanoic acid|3-[(aminoiminomethyl)thio]propanoic acid|Propionic acid, 3-(amidinothio)-|EL

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

5398-29-8 | 3-(Amidinothio)propionic acid | 3-ISOTHIOUREIDOPROPIONIC ACID | 3-carbamimidoylsulfanylpropanoic acid | beta-Isothiureidopropionic acid | 3-(Aminoiminomethyl)thiopropanoic acid | 3-[(aminoiminomethyl)thio]propanoic acid | Propionic acid, 3-(amidinothio)- | EL

Specifiche e purezza

≥90%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥90%

Nomi e identificatori

Pubchem Sid

488185721

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488185721

Sorrisi canonici

C(CSC(=N)N)C(=O)O

IUPAC Name

3-carbamimidoylsulfanylpropanoic acid

InChIKey

ICCLGNPZARKJKF-UHFFFAOYSA-N

INCHI

1S/C4H8N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H2,(H3,5,6)(H,7,8)

Isomeri SMILES

C(CSC(=N)N)C(=O)O

Peso molecolare

148.185

Reaxy-Rn

1764409

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1764409&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Straight chain fatty acids
• Alternative Parents: Isothioureas Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Carboximidamides Organopnictogen compounds Organic oxides Imines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Straight chain fatty acid - Isothiourea - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Sulfenyl compound - Carboximidamide - Carbonyl group - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Imine - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
• 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 148.190 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 148.031 Da
• Monoisotopic Mass: 148.031 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 126.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥90% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5398-29-8, the molecular formula is C4H8N2O2S, and the molecular weight is 148.185 g/mol. InChIKey ICCLGNPZARKJKF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.