3H-Spiro[isobenzofuran-1,4'-piperidine] hydrochloride - ≥97% , CAS No.37663-44-8

CAS: 37663-44-8 Cat. No.: H638236 Molecular Weight: 225.72 EC Number: 835-479-2 PubChem CID: 22509330

GRADE & PURITY ≥97%

Synonyms

3,4-Dichloranilid kyseliny propionove [Czech] | 3H-Spiro(isobenzofuran-1,4-piperidine)HCl | 3H-SPIRO(isobenzofuran-1?4-piperidine?hydrochloride | 3H-Spiro[isobenzofuran-1,4 inverted exclamation mark -piperidine] Hydrochloride | SFQFBDOOIIHNMY-UHFFFAOYSA-N

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

3, 4-Dichloranilid kyseliny propionove [Czech] | 3H-Spiro(isobenzofuran-1, 4-piperidine)HCl | 3H-SPIRO(isobenzofuran-1?4-piperidine?hydrochloride | 3H-Spiro[isobenzofuran-1, 4 inverted exclamation mark -piperidine] Hydrochloride | SFQFBDOOIIHNMY-UHFFFAOYSA-N

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CNCCC12C3=CC=CC=C3CO2.Cl
• IUPAC Name: spiro[1H-2-benzofuran-3,4'-piperidine];hydrochloride
• InChIKey: SFQFBDOOIIHNMY-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO.ClH/c1-2-4-11-10(3-1)9-14-12(11)5-7-13-8-6-12;/h1-4,13H,5-9H2;1H
• Isomeric SMILES: C1CNCCC12C3=CC=CC=C3CO2.Cl
• Alternate CAS: 37663-44-8
• PubChem CID: 22509330
• Molecular Weight: 225.72

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 Oxacyclic compounds Dialkylamines Dialkyl ethers Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isocoumaran - Isobenzofuran - Aralkylamine - Piperidine - Benzenoid - Dialkyl ether - Secondary aliphatic amine - Ether - Secondary amine - Azacycle - Oxacycle - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Hydrochloride - Amine - Organonitrogen compound - 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: 225.710 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 225.092 Da
• Monoisotopic Mass: 225.092 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 210.000
• 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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