(R)-(+)-N-(α-Methylbenzyl)phthalamic Acid - ≥98%(HPLC) , CAS No.21752-35-2

CAS: 21752-35-2 Cat. No.: R160888 Molecular Weight: 269.3 Beilstein Registry Number: 5793590 EC Number: 244-570-0 PubChem CID: 89038

GRADE & PURITY ≥98%(HPLC)

Synonyms

A853543 | (+)-N-(1-Phenylethyl)phthalic acid monoamide | (R)-(+)-N-(1-Phenylethyl)phthalamic acid | (R)-(+)-(alpha-Methylbenzyl)phthalamic Acid | (R)-2-((1-Phenylethyl)carbamoyl)benzoic acid | (R)-2-((1-Phenylethyl)carbamoyl)benzoicacid | DTXSID80176151 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A853543 | (+)-N-(1-Phenylethyl)phthalic acid monoamide | (R)-(+)-N-(1-Phenylethyl)phthalamic acid | (R)-(+)-(alpha-Methylbenzyl)phthalamic Acid | (R)-2-((1-Phenylethyl)carbamoyl)benzoic acid | (R)-2-((1-Phenylethyl)carbamoyl)benzoicacid | DTXSID80176151 |

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2C(=O)O
• IUPAC Name: 2-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid
• InChIKey: VCFKXWGKKDZMPO-LLVKDONJSA-N
• INCHI: 1S/C16H15NO3/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(19)20/h2-11H,1H3,(H,17,18)(H,19,20)/t11-/m1/s1
• Isomeric SMILES: C[C@H](C1=CC=CC=C1)NC(=O)C2=CC=CC=C2C(=O)O
• WGK Germany: 3
• PubChem CID: 89038
• Molecular Weight: 269.3
• Beilstein: 5793590
• Reaxy-Rn: 5793588

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 N-benzylbenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: N-benzylbenzamides
• Alternative Parents: Benzoic acids Benzoyl derivatives Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-benzylbenzamide - Benzoic acid - Benzoyl - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl group.
• 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

• Solubility: Solubility in Methanol almost transparency
• Specific Rotation[α]: 46° (C=2,EtOH)
• Melt Point(°C): 126-130°C
• Molecular Weight: 269.290 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 269.105 Da
• Monoisotopic Mass: 269.105 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 350.000
• 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