(R)-β-(Carbobenzoxyamino)-γ-butyrolactone - ≥98%(HPLC) , CAS No.118399-28-3

CAS: 118399-28-3 Cat. No.: R138073 Molecular Weight: 235.24 EC Number: 821-246-2

GRADE & PURITY ≥98%(HPLC)

Synonyms

(R)-4-(Carbobenzoxyamino)tetrahydrofuran-2-one | AC-5674 | benzyl(3R)-5-oxotetrahydro-3-furanylcarbamate | SCHEMBL382338 | J-502250 | (R)-3-(Cbz-amino)-5-oxotetrahydrofuran | BNIBNUOPVTZWRT-SNVBAGLBSA-N | (S)-benzyl 5-oxo-tetrahydrofuran-3-ylcarbamate | B

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(R)-4-(Carbobenzoxyamino)tetrahydrofuran-2-one | AC-5674 | benzyl(3R)-5-oxotetrahydro-3-furanylcarbamate | SCHEMBL382338 | J-502250 | (R)-3-(Cbz-amino)-5-oxotetrahydrofuran | BNIBNUOPVTZWRT-SNVBAGLBSA-N | (S)-benzyl 5-oxo-tetrahydrofuran-3-ylcarbamate | B

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504759921
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759921
• Canonical Smiles: C1C(COC1=O)NC(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl N-[(3R)-5-oxooxolan-3-yl]carbamate
• InChIKey: BNIBNUOPVTZWRT-SNVBAGLBSA-N
• INCHI: 1S/C12H13NO4/c14-11-6-10(8-16-11)13-12(15)17-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,15)/t10-/m1/s1
• Isomeric SMILES: C1[C@H](COC1=O)NC(=O)OCC2=CC=CC=C2
• Molecular Weight: 235.24
• Reaxy-Rn: 8688626
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8688626&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Gamma butyrolactones Tetrahydrofurans Carbamate esters Organic carbonic acids and derivatives Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Gamma butyrolactone - Carbamic acid ester - Tetrahydrofuran - Carboxylic acid ester - Lactone - Carbonic acid derivative - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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

• Solubility: Slightly soluble in Chloroform
• Specific Rotation[α]: 56° (C=1,CHCl3)
• Melt Point(°C): 107 °C
• Molecular Weight: 235.240 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 235.084 Da
• Monoisotopic Mass: 235.084 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 286.000
• 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: 1