D-(+)-3-Phenyllactic acid - Moligand™, ≥98% , CAS No.7326-19-4

CAS: 7326-19-4 Cat. No.: P102443 Molecular Weight: 166.17 Beilstein Registry Number: 2209793 EC Number: 230-803-3

GRADE & PURITY Moligand™, ≥98%

Synonyms

D-?(+)?-?Phenyllactic acid | l-2-hydroxy-3-phenyl-propionic acid | SCHEMBL180366 | (s)-a-hydroxy-benzenepropanoate | (R)-(+)-2-Hydroxy-3-phenylpropionic Acid | HY-30219 | AKOS005146076 | D/L-3-phenyllactic acid | (rac)-2-hydroxy-3-phenylpropionic acid | 3

Storage

Room temperature

Shipped In

Normal

Overview

Chiral building block employed in the preparation of statine. Starting material in the preparation of the hypoglycemic agent enlitazone and of 15N-labeled phenylalanine.

Specifications

Synonyms

D-?(+)?-?Phenyllactic acid | l-2-hydroxy-3-phenyl-propionic acid | SCHEMBL180366 | (s)-a-hydroxy-benzenepropanoate | (R)-(+)-2-Hydroxy-3-phenylpropionic Acid | HY-30219 | AKOS005146076 | D/L-3-phenyllactic acid | (rac)-2-hydroxy-3-phenylpropionic acid | 3

Specifications & Purity

Moligand™, ≥98%

Storage

Room temperature

Shipped In

Normal

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488190957
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190957
• Canonical Smiles: C1=CC=C(C=C1)CC(C(=O)O)O
• IUPAC Name: (2R)-2-hydroxy-3-phenylpropanoic acid
• InChIKey: VOXXWSYKYCBWHO-MRVPVSSYSA-N
• INCHI: 1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)C[C@H](C(=O)O)O
• WGK Germany: 3
• Molecular Weight: 166.17
• Beilstein: 2209793
• Reaxy-Rn: 2209791
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2209791&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Benzene and substituted derivatives Alpha hydroxy acids and derivatives Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Alpha-hydroxy acid - Monocyclic benzene moiety - Hydroxy acid - Benzenoid - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Alcohol - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• External Descriptors: (2R)-2-hydroxy monocarboxylic acid - 3-phenyllactic acid

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

• Solubility: Soluble in water
• Specific Rotation[α]: 22° (C=2,H2O)
• Melt Point(°C): 122-124°C
• Molecular Weight: 166.170 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 150.000
• 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

References

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