Methyl (S)-(+)-2-Isocyanato-3-tert-butoxypropionate - ≥96% , CAS No.145080-94-0

CAS: 145080-94-0 Cat. No.: M158424 Molecular Weight: 201.22 EC Number: 678-545-4 PubChem CID: 7019166

GRADE & PURITY ≥96%

Synonyms

Methyl (S)-(+)-2-Isocyanato-3-tert-butoxypropionate | Methyl (S)-3-(tert-butoxy)-2-isocyanatopropanoate | DTXSID50427086 | MFCD00191536 | METHYL (2S)-3-(TERT-BUTOXY)-2-ISOCYANATOPROPANOATE | AKOS015853922 | (S)-methyl 3-tert-butoxy-2-isocyanatopropanoate

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Methyl (S)-(+)-2-Isocyanato-3-tert-butoxypropionate | Methyl (S)-3-(tert-butoxy)-2-isocyanatopropanoate | DTXSID50427086 | MFCD00191536 | METHYL (2S)-3-(TERT-BUTOXY)-2-ISOCYANATOPROPANOATE | AKOS015853922 | (S)-methyl 3-tert-butoxy-2-isocyanatopropanoate

Specifications & Purity

≥96%

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

≥96%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OCC(C(=O)OC)N=C=O
• IUPAC Name: methyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate
• InChIKey: MMWNVZFZWRLTCL-ZETCQYMHSA-N
• INCHI: 1S/C9H15NO4/c1-9(2,3)14-5-7(10-6-11)8(12)13-4/h7H,5H2,1-4H3/t7-/m0/s1
• Isomeric SMILES: CC(C)(C)OC[C@@H](C(=O)OC)N=C=O
• PubChem CID: 7019166
• Molecular Weight: 201.22
• Reaxy-Rn: 5808888

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: Methyl esters Isocyanates Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Methyl ester - Carboxylic acid ester - Isocyanate - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - 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: 1.43
• Specific Rotation[α]: 14° (neat)
• Flash Point(°C): 102 °C
• Molecular Weight: 201.220 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 201.1 Da
• Monoisotopic Mass: 201.1 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 238.000
• 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