(R)-alpha-(4-biphenylmethyl)-proline-HCl - ≥98% , CAS No.1049728-81-5

CAS: 1049728-81-5 Cat. No.: R948656 Molecular Weight: 317.800

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C[C@@](NC1)(CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)O.Cl
• IUPAC Name: (2R)-2-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
• InChIKey: OODCDGGNLJQZLT-GMUIIQOCSA-N
• INCHI: 1S/C18H19NO2.ClH/c20-17(21)18(11-4-12-19-18)13-14-7-9-16(10-8-14)15-5-2-1-3-6-15;/h1-3,5-10,19H,4,11-13H2,(H,20,21);1H/t18-;/m1./s1
• Molecular Weight: 317.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenylpropanoic acids Amphetamines and derivatives L-alpha-amino acids D-alpha-amino acids Pyrrolidine carboxylic acids Aralkylamines Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Dialkylamines Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - 3-phenylpropanoic-acid - Alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - L-alpha-amino acid - D-alpha-amino acid - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Aralkylamine - Pyrrolidine - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrochloride - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

• Molecular Weight: 317.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 317.118 Da
• Monoisotopic Mass: 317.118 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 356.000
• 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: 2

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