[trans-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol - ≥97% , CAS No.1788873-66-4

CAS: 1788873-66-4 Cat. No.: M630477 Molecular Weight: 159.2 EC Number: 882-537-8

GRADE & PURITY ≥97%

Synonyms

rel-((2R,7aS)-2-Fluorohexahydro-1H-pyrrolizin-7a-yl)methanol | MFCD31641130 | [(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol | SCHEMBL16757147 | BS-47565 | A937659 | (TRANS-2-FLUOROTETRAHYDRO-1H-PYRROLIZIN-7A(5H)-YL)METHANOL | [(2R,7AS)-2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

rel-((2R, 7aS)-2-Fluorohexahydro-1H-pyrrolizin-7a-yl)methanol | MFCD31641130 | [(2R, 8S)-2-fluoro-1, 2, 3, 5, 6, 7-hexahydropyrrolizin-8-yl]methanol | SCHEMBL16757147 | BS-47565 | A937659 | (TRANS-2-FLUOROTETRAHYDRO-1H-PYRROLIZIN-7A(5H)-YL)METHANOL | [(2R, 7AS)-2

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC2(CC(CN2C1)F)CO
• IUPAC Name: [(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
• InChIKey: QAJRFPVPHUYVFE-SFYZADRCSA-N
• INCHI: 1S/C8H14FNO/c9-7-4-8(6-11)2-1-3-10(8)5-7/h7,11H,1-6H2/t7-,8+/m1/s1
• Isomeric SMILES: C1C[C@]2(C[C@H](CN2C1)F)CO
• Alternate CAS: 2097518-76-6
• Molecular Weight: 159.2
• Reaxy-Rn: 36674222
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36674222&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolizidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolizidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolizidines
• Alternative Parents: N-alkylpyrrolidines Trialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides Alcohols and polyols
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Pyrrolizidine - N-alkylpyrrolidine - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolizidines. These are compounds containing a pyrrolizidine, which is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom.
• 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: 159.200 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 159.106 Da
• Monoisotopic Mass: 159.106 Da
• Topological Polar Surface Area: 23.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 164.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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