4-Benzyl-2-hydroxymorpholin-3-one - ≥98%(GC) , CAS No.287930-73-8

CAS: 287930-73-8 Cat. No.: B153183 Molecular Weight: 207.23 EC Number: 811-794-0

GRADE & PURITY ≥98%(GC)

Synonyms

2-HYDROXY-4-(PHENYLMETHYL)-3-MORPHOLINONE | 4-benzyl-2-hydroxy-morpholin-3-one | 4-Benzyl-2-hydroxymorpholin-3-one | BCP08642 | Y10237 | DTXSID60433133 | AKOS015918357 | AB42365 | FT-0647045 | DS-12564 | A847849 | MFCD07776435 | J-514479 | B4918 | SCHEMBL

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-HYDROXY-4-(PHENYLMETHYL)-3-MORPHOLINONE | 4-benzyl-2-hydroxy-morpholin-3-one | 4-Benzyl-2-hydroxymorpholin-3-one | BCP08642 | Y10237 | DTXSID60433133 | AKOS015918357 | AB42365 | FT-0647045 | DS-12564 | A847849 | MFCD07776435 | J-514479 | B4918 | SCHEMBL

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504765133
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765133
• Canonical Smiles: C1COC(C(=O)N1CC2=CC=CC=C2)O
• IUPAC Name: 4-benzyl-2-hydroxymorpholin-3-one
• InChIKey: CAGSEMPCDRYWFN-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO3/c13-10-11(14)15-7-6-12(10)8-9-4-2-1-3-5-9/h1-5,11,14H,6-8H2
• Isomeric SMILES: C1COC(C(=O)N1CC2=CC=CC=C2)O
• Molecular Weight: 207.23
• Reaxy-Rn: 9325798
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9325798&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholines
• Alternative Parents: Benzene and substituted derivatives Tertiary carboxylic acid amides Lactams Hemiacetals Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Morpholine - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Hemiacetal - Lactam - Carboxylic acid derivative - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
• 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

• Melt Point(°C): 136 °C
• Molecular Weight: 207.230 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 207.09 Da
• Monoisotopic Mass: 207.09 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 226.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1