estere metilico dell'acido 2-isociano-3-fenilpropionico - ≥95% , CAS No.63157-14-2

CAS: 63157-14-2 Cat. No.: B300425 Formula: C₁₁H₁₁NO₂ Peso molecolare: 189.21 Numero EC: 896-543-3

GRADE & PURITY ≥95%

Synonyms

metile 2-isociano-3-fenilpropanoato|acido 2-isociano-3-fenilpropionico estere metilico|63157-14-2|112790-04-2|SCHEMBL1274306|DTXSID30370501|CEPQFHINGYLWCQ-UHFFFAOYSA-N|metile 2-isociano-3-fenilpropionato|GS-0326|acido 2-isociano-3-fenil-propionico metil e

Storage

Conservare a 2-8°C

Shipped In

Ghiaccio umido

Specifications

Sinonimi

metile 2-isociano-3-fenilpropanoato | acido 2-isociano-3-fenilpropionico estere metilico | 63157-14-2 | 112790-04-2 | SCHEMBL1274306 | DTXSID30370501 | CEPQFHINGYLWCQ-UHFFFAOYSA-N | metile 2-isociano-3-fenilpropionato | GS-0326 | acido 2-isociano-3-fenil-propionico metil e

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Conservare a 2-8°C

Spedito in

Ghiaccio umido

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

COC(=O)C(CC1=CC=CC=C1)[N+]#[C-]

IUPAC Name

methyl 2-isocyano-3-phenylpropanoate

InChIKey

CEPQFHINGYLWCQ-UHFFFAOYSA-N

INCHI

1S/C11H11NO2/c1-12-10(11(13)14-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,2H3

Isomeri SMILES

COC(=O)C(CC1=CC=CC=C1)[N+]#[C-]

Peso molecolare

189.21

Reaxy-Rn

2975918

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2975918&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe 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
• Classe: 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 Organic isocyanides 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 - Monocarboxylic acid or derivatives - Organic isocyanide - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 189.210 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 189.079 Da
• Monoisotopic Mass: 189.079 Da
• Topological Polar Surface Area: 30.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 235.000
• 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

Domande frequenti

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 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 63157-14-2, the molecular formula is C11H11NO2, and the molecular weight is 189.21 g/mol. InChIKey CEPQFHINGYLWCQ-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.