1-Boc-3-azetidinone - ≥97% , CAS No.398489-26-4

CAS: 398489-26-4 Cat. No.: B119277 Molecular Weight: 171.19 EC Number: 627-725-0

GRADE & PURITY ≥97%

Synonyms

3-Oxoazetidine, N-BOC protected | B3988 | HY-40146 | N-Boc-3-oxoazetidine | VMKIXWAFFVLJCK-UHFFFAOYSA-N | 1-N-BOC-3-AZETIDINONE | 3-OXO-AZETIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER | 3-oxoazetidine-1-carboxylic acid tert-butyl ester | DTXSID90364022 | 1-B

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

3-Oxoazetidine, N-BOC protected | B3988 | HY-40146 | N-Boc-3-oxoazetidine | VMKIXWAFFVLJCK-UHFFFAOYSA-N | 1-N-BOC-3-AZETIDINONE | 3-OXO-AZETIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER | 3-oxoazetidine-1-carboxylic acid tert-butyl ester | DTXSID90364022 | 1-B

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488191931
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191931
• Canonical Smiles: CC(C)(C)OC(=O)N1CC(=O)C1
• IUPAC Name: tert-butyl 3-oxoazetidine-1-carboxylate
• InChIKey: VMKIXWAFFVLJCK-UHFFFAOYSA-N
• INCHI: 1S/C8H13NO3/c1-8(2,3)12-7(11)9-4-6(10)5-9/h4-5H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC(=O)C1
• WGK Germany: 3
• Molecular Weight: 171.19
• Reaxy-Rn: 11135637
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11135637&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azetidines
      • Subclass Azetidinecarboxylic acids or derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azetidines
• Subclass: Azetidinecarboxylic acids or derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Azetidinecarboxylic acids
• Alternative Parents: Carbamate esters Organic carbonic acids and derivatives Cyclic ketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Azetidinecarboxylic acid - Carbamic acid ester - Cyclic ketone - Carbonic acid derivative - Ketone - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azetidinecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an azetidine 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

• Sensitivity: Moisture Sensitive
• Flash Point(°F): 213.8 °F
• Flash Point(°C): 101 °C
• Melt Point(°C): 47-51°C
• Molecular Weight: 171.190 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 171.09 Da
• Monoisotopic Mass: 171.09 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 209.000
• 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: 1