(8aR)-hexahydro-1H-[1,3]oxazolo[3,4-a]piperazin-3-one hydrochloride - ≥97% , CAS No.1212327-95-1

CAS: 1212327-95-1 Cat. No.: A172632 Molecular Weight: 178.62

GRADE & PURITY ≥97%

Synonyms

(8aR)-hexahydro-1H-[1,3]oxazolo[3,4-a]piperazin-3-one hydrochloride | AKOS025117282 | DTXSID20655071 | EX-A5050 | EN300-7418918 | (R)-TETRAHYDRO-1H-OXAZOLO[3,4-A]PYRAZIN-3(5H)-ONEHYDROCHLORIDE | (8aR)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-3-on

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(8aR)-hexahydro-1H-[1, 3]oxazolo[3, 4-a]piperazin-3-one hydrochloride | AKOS025117282 | DTXSID20655071 | EX-A5050 | EN300-7418918 | (R)-TETRAHYDRO-1H-OXAZOLO[3, 4-A]PYRAZIN-3(5H)-ONEHYDROCHLORIDE | (8aR)-1, 5, 6, 7, 8, 8a-hexahydro-[1, 3]oxazolo[3, 4-a]pyrazin-3-on

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CN2C(CN1)COC2=O.Cl
• IUPAC Name: (8aR)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;hydrochloride
• InChIKey: NEFDJLDMYYSLHW-NUBCRITNSA-N
• INCHI: 1S/C6H10N2O2.ClH/c9-6-8-2-1-7-3-5(8)4-10-6;/h5,7H,1-4H2;1H/t5-;/m1./s1
• Isomeric SMILES: C1CN2[C@H](CN1)COC2=O.Cl
• Molecular Weight: 178.62
• Reaxy-Rn: 15649099
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15649099&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Oxazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Oxazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxazolidinones
• Alternative Parents: Piperazines Carbamate esters Tertiary amines Oxacyclic compounds Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: 1,4-diazinane - Oxazolidinone - Piperazine - Carbamic acid ester - Tertiary amine - Secondary aliphatic amine - Secondary amine - Oxacycle - Azacycle - Amine - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Hydrochloride - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oxazolidinones. These are compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone group.
• 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: 178.620 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 178.051 Da
• Monoisotopic Mass: 178.051 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 160.000
• 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: 2

XLogP3