acido (S)-2-idrossi-3-metossi-3,3-difenilpropionico - ≥98%(HPLC)(T) , CAS No.178306-52-0

CAS: 178306-52-0 Cat. No.: S161034 Formula: C₁₆H₁₆O₄ Peso molecolare: 272.3 Numero EC: 833-994-7

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

(S)-2-Hydroxy-3-methoxy-3,3-diphenylpropanoic acid | BENZENEPROPANOIC ACID, .ALPHA.-HYDROXY-.BETA.-METHOXY-.BETA.-PHENYL-, (.ALPHA.S)- | (s)-2-hydroxy-3-methoxy-3,3-diphenyl propionic acid | AS-19559 | (S)-2-Hydroxy-3-methoxy-3,3-diphenylpropanoicacid | H

Storage

Room temperature

Shipped In

Normale

Specifications

Sinonimi

(S)-2-Hydroxy-3-methoxy-3,3-diphenylpropanoic acid | BENZENEPROPANOIC ACID, .ALPHA.-HYDROXY-.BETA.-METHOXY-.BETA.-PHENYL-, (.ALPHA.S)- | (s)-2-hydroxy-3-methoxy-3,3-diphenyl propionic acid | AS-19559 | (S)-2-Hydroxy-3-methoxy-3,3-diphenylpropanoicacid | H

Specifiche e purezza

≥98%(HPLC)(T)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normale

Purezza

≥98%(HPLC)(T)

Nomi e identificatori

Pubchem Sid

504767842

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504767842

Sorrisi canonici

COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(C(=O)O)O

IUPAC Name

(2S)-2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid

InChIKey

RQJWOLFMWKZKCJ-CQSZACIVSA-N

INCHI

1S/C16H16O4/c1-20-16(14(17)15(18)19,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14,17H,1H3,(H,18,19)/t14-/m1/s1

Isomeri SMILES

COC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H](C(=O)O)O

Peso molecolare

272.3

Reaxy-Rn

8411412

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8411412&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylpropanoic acids Benzylethers Monosaccharides Alpha hydroxy acids and derivatives Secondary alcohols Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - 3-phenylpropanoic-acid - Benzylether - Alpha-hydroxy acid - Monosaccharide - Hydroxy acid - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Alcohol - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

• Rotazione specifica [α]: 13° (C=1.8,EtOH)
• Punto di fusione (°C): 120 °C(dec.)
• Peso molecolare: 272.290 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 272.105 Da
• Monoisotopic Mass: 272.105 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 298.000
• 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