Methyl (S)-2-Isocyanato-3-phenylpropionate - ≥95% , CAS No.40203-94-9

CAS: 40203-94-9 Cat. No.: M158425 Molecular Weight: 205.21 EC Number: 625-532-6

GRADE & PURITY ≥95%

Synonyms

DTXSID70960627 | Methyl (S)-2-Isocyanato-3-phenylpropionate | methyl (S)-2-isocyanato-3-phenylpropanoate | (S)-2-isocyanato-3-phenylpropanoic acid methyl ester | carbonyl-l-phenylalanine methyl ester | Methyl (S)-(-)-2-isocyanato-3-phenylpropionate | I047

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

DTXSID70960627 | Methyl (S)-2-Isocyanato-3-phenylpropionate | methyl (S)-2-isocyanato-3-phenylpropanoate | (S)-2-isocyanato-3-phenylpropanoic acid methyl ester | carbonyl-l-phenylalanine methyl ester | Methyl (S)-(-)-2-isocyanato-3-phenylpropionate | I047

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C(CC1=CC=CC=C1)N=C=O
• IUPAC Name: methyl (2S)-2-isocyanato-3-phenylpropanoate
• InChIKey: JOTMMIYKEOOTNZ-JTQLQIEISA-N
• INCHI: 1S/C11H11NO3/c1-15-11(14)10(12-8-13)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3/t10-/m0/s1
• Isomeric SMILES: COC(=O)[C@H](CC1=CC=CC=C1)N=C=O
• WGK Germany: 3
• Molecular Weight: 205.21
• Reaxy-Rn: 2729715
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2729715&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 Phenylalanine 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 - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: Alpha amino acid esters Amphetamines and derivatives Fatty acid esters Methyl esters Isocyanates Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - Alpha-amino acid ester - Amphetamine or derivatives - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Methyl ester - Carboxylic acid ester - Isocyanate - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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.
• Specific Rotation[α]: 80° (C=1,DMF)
• Flash Point(°F): 114.8 °F
• Flash Point(°C): 46 °C
• Boil Point(°C): 244°C
• Melt Point(°C): 22-25°C
• Molecular Weight: 205.210 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 205.074 Da
• Monoisotopic Mass: 205.074 Da
• Topological Polar Surface Area: 55.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 253.000
• 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