(S)-(-)-1-(4-Nitrophenyl)-2-pyrrolidinemethanol - ≥95% , CAS No.88422-19-9

CAS: 88422-19-9 Cat. No.: S1012387 Molecular Weight: 222.25 EC Number: 625-889-8 PubChem CID: 11447382

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC(N(C1)C2=CC=C(C=C2)[N+](=O)[O-])CO
• IUPAC Name: [(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol
• InChIKey: HCVBBVTZZJFVLA-NSHDSACASA-N
• INCHI: 1S/C11H14N2O3/c14-8-11-2-1-7-12(11)9-3-5-10(6-4-9)13(15)16/h3-6,11,14H,1-2,7-8H2/t11-/m0/s1
• Isomeric SMILES: C1C[C@H](N(C1)C2=CC=C(C=C2)[N+](=O)[O-])CO
• PubChem CID: 11447382
• Molecular Weight: 222.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Dialkylarylamines Aniline and substituted anilines Pyrroles 1,2-aminoalcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Primary alcohols Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Pyrrole - 1,2-aminoalcohol - C-nitro compound - Organic nitro compound - Tertiary amine - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Primary alcohol - Alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic salt - Amine - Organic zwitterion - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 222.1 Da
• Monoisotopic Mass: 222.1 Da
• Topological Polar Surface Area: 69.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 246.000
• 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