Methyl 3-hydroxy-2-phenylpropanoate - ≥95% , CAS No.3967-53-1

CAS: 3967-53-1 Cat. No.: M479032 Formule: C₁₀H₁₂O₃ Poids moléculaire: 180.20 Numéro CE: 861-179-6

QUALITÉ & PURETÉ ≥95%

Synonyms

A-(hydroxymethyl)-, methyl ester | DTXSID20286127 | methyl 3-hydroxy-2-phenylpropionate | methyl 3-hydroxy-2-phenylpropanoate | EN300-25988426 | Methyl tropate | MFCD09753766 | SY224842 | Benzeneacetic acid, alpha-(hydroxymethyl)-, methyl ester | Methyl t

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

A-(hydroxymethyl)-, methyl ester | DTXSID20286127 | methyl 3-hydroxy-2-phenylpropionate | methyl 3-hydroxy-2-phenylpropanoate | EN300-25988426 | Methyl tropate | MFCD09753766 | SY224842 | Benzeneacetic acid, alpha-(hydroxymethyl)-, methyl ester | Methyl t

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

Sourires canoniques

COC(=O)C(CO)C1=CC=CC=C1

IUPAC Name

methyl 3-hydroxy-2-phenylpropanoate

InChIKey

OLEWRQVKIUHEJP-UHFFFAOYSA-N

INCHI

1S/C10H12O3/c1-13-10(12)9(7-11)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3

Isomères SMILES

COC(=O)C(CO)C1=CC=CC=C1

Poids moléculaire

180.20

Reaxy-Rn

2938918

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2938918&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Benzene and substituted derivatives Methyl esters Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta-hydroxy acid - Benzenoid - Monocyclic benzene moiety - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
• 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

Cibles associées (humaines)

HepG2 (196354 Activities)

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A2780 (11979 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Point d'éclair (°F): Not applicable
• Point d'éclair (°C): Not applicable
• Poids moléculaire: 180.200 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 180.079 Da
• Monoisotopic Mass: 180.079 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 162.000
• 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