6-Chloro-3H-spiro[isobenzofuran-1，4'-piperidine] hydrochloride - ≥95% , CAS No.1359703-79-9

CAS: 1359703-79-9 Cat. No.: C734181 Molecular Weight: 260.17 EC Number: 881-626-9 PubChem CID: 57416990

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CNCCC12C3=C(CO2)C=CC(=C3)Cl.Cl
• IUPAC Name: 5-chlorospiro[1H-2-benzofuran-3,4'-piperidine];hydrochloride
• InChIKey: ZFJLJHHYHNRPEY-UHFFFAOYSA-N
• INCHI: 1S/C12H14ClNO.ClH/c13-10-2-1-9-8-15-12(11(9)7-10)3-5-14-6-4-12;/h1-2,7,14H,3-6,8H2;1H
• Isomeric SMILES: C1CNCCC12C3=C(CO2)C=CC(=C3)Cl.Cl
• PubChem CID: 57416990
• Molecular Weight: 260.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isocoumarans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isocoumarans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isocoumarans
• Alternative Parents: Isobenzofurans Aralkylamines Piperidines Benzenoids Aryl chlorides Oxacyclic compounds Dialkylamines Dialkyl ethers Azacyclic compounds Organochlorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isocoumaran - Isobenzofuran - Aralkylamine - Aryl chloride - Aryl halide - Piperidine - Benzenoid - Dialkyl ether - Secondary aliphatic amine - Ether - Secondary amine - Oxacycle - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isocoumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 1,3-dihydrofuran ring.
• 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: 260.160 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 259.053 Da
• Monoisotopic Mass: 259.053 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 240.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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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