(R)-2-(4-Iodobenzyl)pyrrolidine-2-carboxylic acid hydrochloride - ≥95% , CAS No.1049728-36-0

CAS: 1049728-36-0 Cat. No.: R1317922 Molecular Weight: 367.62 PubChem CID: 2761912

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC(NC1)(CC2=CC=C(C=C2)I)C(=O)O.Cl
• IUPAC Name: (2R)-2-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
• InChIKey: INTFYFSQQIYZNP-UTONKHPSSA-N
• INCHI: 1S/C12H14INO2.ClH/c13-10-4-2-9(3-5-10)8-12(11(15)16)6-1-7-14-12;/h2-5,14H,1,6-8H2,(H,15,16);1H/t12-;/m1./s1
• Isomeric SMILES: C1C[C@@](NC1)(CC2=CC=C(C=C2)I)C(=O)O.Cl
• PubChem CID: 2761912
• Molecular Weight: 367.62

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: Amphetamines and derivatives L-alpha-amino acids D-alpha-amino acids Pyrrolidine carboxylic acids Aralkylamines Iodobenzenes Aryl iodides Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Dialkylamines Carbonyl compounds Organoiodides Organic oxides Hydrochlorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 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 - Halobenzene - Iodobenzene - Aralkylamine - Monocyclic benzene moiety - Aryl halide - Aryl iodide - Benzenoid - Pyrrolidine - Amino acid - Amino acid or derivatives - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Carboxylic acid - Secondary amine - Secondary aliphatic amine - Organoheterocyclic compound - Organic nitrogen compound - Organohalogen compound - Organoiodide - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Aromatic heteromonocyclic 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: 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: 367.610 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 366.984 Da
• Monoisotopic Mass: 366.984 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 264.000
• 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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