(R)-6-Hydroxymethyl-1-(4-hydroxy-phenyl)-piperazin-2-one - ≥95% , CAS No.1217608-77-9

CAS: 1217608-77-9 Cat. No.: R1318131 Molecular Weight: 222.244 PubChem CID: 25419186

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(N(C(=O)CN1)C2=CC=C(C=C2)O)CO
• IUPAC Name: (6R)-6-(hydroxymethyl)-1-(4-hydroxyphenyl)piperazin-2-one
• InChIKey: GOSGXMVAGBXUID-SECBINFHSA-N
• INCHI: 1S/C11H14N2O3/c14-7-9-5-12-6-11(16)13(9)8-1-3-10(15)4-2-8/h1-4,9,12,14-15H,5-7H2/t9-/m1/s1
• Isomeric SMILES: C1[C@@H](N(C(=O)CN1)C2=CC=C(C=C2)O)CO
• PubChem CID: 25419186
• Molecular Weight: 222.244

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Alpha amino acids and derivatives 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Tertiary carboxylic acid amides 1,3-aminoalcohols Lactams Dialkylamines Azacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Alpha-amino acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - 1,3-aminoalcohol - Amino acid or derivatives - Carboxamide group - Lactam - Azacycle - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Primary alcohol - Amine - Organic nitrogen compound - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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

• Molecular Weight: 222.240 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 222.1 Da
• Monoisotopic Mass: 222.1 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 252.000
• 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