2-Isocyanopropionic acid methyl ester - ≥95% , CAS No.33115-74-1

CAS: 33115-74-1 Cat. No.: B300767 Formula: C₅H₇NO₂ Molecular Weight: 113.11 EC Number: 673-580-1

GRADE & PURITY ≥95%

Synonyms

Methyl 2-isocyanopropanoate|33115-74-1|2-Isocyanopropionic acid methyl ester|METHYL 2-ISOCYANOPROPIONATE, 96|methyl-2-isocyanopropionate|Methyl2-isocyanopropanoate|methyl alpha-isocyanopropionate|SCHEMBL9423011|DTXSID90370502|UFGJMIRODOAASM-UHFFFAOYSA-N|M

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Methyl 2-isocyanopropanoate | 33115-74-1 | 2-Isocyanopropionic acid methyl ester | METHYL 2-ISOCYANOPROPIONATE, 96 | methyl-2-isocyanopropionate | Methyl2-isocyanopropanoate | methyl alpha-isocyanopropionate | SCHEMBL9423011 | DTXSID90370502 | UFGJMIRODOAASM-UHFFFAOYSA-N | M

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C(=O)OC)[N+]#[C-]
• IUPAC Name: methyl 2-isocyanopropanoate
• InChIKey: UFGJMIRODOAASM-UHFFFAOYSA-N
• INCHI: 1S/C5H7NO2/c1-4(6-2)5(7)8-3/h4H,1,3H3
• Isomeric SMILES: CC(C(=O)OC)[N+]#[C-]
• Molecular Weight: 113.11
• Reaxy-Rn: 2432118
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2432118&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
            • Level7 Alpha amino acid esters

• 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 - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Alanine and derivatives Methyl esters Organic isocyanides Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Alanine or derivatives - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic isocyanide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

• Molecular Weight: 113.110 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 113.048 Da
• Monoisotopic Mass: 113.048 Da
• Topological Polar Surface Area: 30.700 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 133.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥95% 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 33115-74-1, the molecular formula is C5H7NO2, and the molecular weight is 113.11 g/mol. InChIKey UFGJMIRODOAASM-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.