Methyl (S)-(-)-2-Isocyanatopropionate - ≥98%(GC) , CAS No.30293-82-4

CAS: 30293-82-4 Cat. No.: M158065 Molecular Weight: 129.12 EC Number: 678-552-2

GRADE & PURITY ≥98%(GC)

Synonyms

methyl(S)-(-)-2-isocyanatopropionate | I0465 | Methyl (S)-(-)-2-Isocyanatopropionate | EN300-272993 | J-017889 | T72257 | MFCD00191530 | Methyl (2S)-2-isocyanatopropanoate, AldrichCPR | Methyl N-(oxomethylidene)-L-alaninate | (S)-(-)-2-ISOCYANATOPROPIONIC

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

methyl(S)-(-)-2-isocyanatopropionate | I0465 | Methyl (S)-(-)-2-Isocyanatopropionate | EN300-272993 | J-017889 | T72257 | MFCD00191530 | Methyl (2S)-2-isocyanatopropanoate, AldrichCPR | Methyl N-(oxomethylidene)-L-alaninate | (S)-(-)-2-ISOCYANATOPROPIONIC

Specifications & Purity

≥98%(GC)

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%(GC)

Names and Identifiers

• Canonical Smiles: CC(C(=O)OC)N=C=O
• IUPAC Name: methyl (2S)-2-isocyanatopropanoate
• InChIKey: ZYILYULSVKLHKZ-BYPYZUCNSA-N
• INCHI: 1S/C5H7NO3/c1-4(6-3-7)5(8)9-2/h4H,1-2H3/t4-/m0/s1
• Isomeric SMILES: C[C@@H](C(=O)OC)N=C=O
• Molecular Weight: 129.12
• Reaxy-Rn: 1237360
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1237360&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 Isocyanates Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Alanine or derivatives - Methyl ester - Isocyanate - Carboxylic acid ester - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - 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

• Sensitivity: Moisture sensitive.
• Refractive Index: 1.4170 to 1.4190
• Specific Rotation[α]: -20.0 to -25.0 deg(neat)
• Flash Point(°C): 44 °C
• Boil Point(°C): 61°C/15mmHg
• Molecular Weight: 129.110 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 129.043 Da
• Monoisotopic Mass: 129.043 Da
• Topological Polar Surface Area: 55.700 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 148.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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