(S)-1-(1-(3-Fluorobenzyl)-1H-benzo[d]imidazol-2-yl)pyrrolidin-3-ol - ≥95% , CAS No.1353998-32-9

CAS: 1353998-32-9 Cat. No.: S995488 Molecular Weight: 311.36 PubChem CID: 66569951

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CC1O)C2=NC3=CC=CC=C3N2CC4=CC(=CC=C4)F
• IUPAC Name: (3S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-ol
• InChIKey: BBUBERKYDYSJPD-HNNXBMFYSA-N
• INCHI: 1S/C18H18FN3O/c19-14-5-3-4-13(10-14)11-22-17-7-2-1-6-16(17)20-18(22)21-9-8-15(23)12-21/h1-7,10,15,23H,8-9,11-12H2/t15-/m0/s1
• Isomeric SMILES: C1CN(C[C@H]1O)C2=NC3=CC=CC=C3N2CC4=CC(=CC=C4)F
• PubChem CID: 66569951
• Molecular Weight: 311.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Dialkylarylamines Fluorobenzenes N-substituted imidazoles Aryl fluorides Aminoimidazoles Pyrrolidines Heteroaromatic compounds Secondary alcohols Azacyclic compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Dialkylarylamine - Fluorobenzene - Halobenzene - Aminoimidazole - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - N-substituted imidazole - Heteroaromatic compound - Azole - Pyrrolidine - Imidazole - Tertiary amine - Secondary alcohol - Azacycle - Organonitrogen compound - Organooxygen compound - Amine - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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: 311.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 311.143 Da
• Monoisotopic Mass: 311.143 Da
• Topological Polar Surface Area: 41.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 410.000
• 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