1-Boc-3-Iodoazetidine - ≥95%(GC) , CAS No.254454-54-1

CAS: 254454-54-1 Cat. No.: B138563 Molecular Weight: 283.11 EC Number: 674-969-9

GRADE & PURITY ≥95%(GC)

Synonyms

BDBM18160 | PB26490 | SY018069 | 2-Benzothiazolecarboxylic acid ethyl ester | EINECS 208-697-5 | N-Boc-3-iodoazetidine | STR08620 | J-524552 | MFCD09752821 | 1-AZETIDINECARBOXYLIC ACID, 3-IODO-, 1,1-DIMETHYLETHYL ESTER | 3-iodoazetidin-1-carboxylic acid t

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Overview

application：

1-Boc-3-iodoazetidine is used as an organic chemical synthesis intermediate.

Specifications

Synonyms

BDBM18160 | PB26490 | SY018069 | 2-Benzothiazolecarboxylic acid ethyl ester | EINECS 208-697-5 | N-Boc-3-iodoazetidine | STR08620 | J-524552 | MFCD09752821 | 1-AZETIDINECARBOXYLIC ACID, 3-IODO-, 1, 1-DIMETHYLETHYL ESTER | 3-iodoazetidin-1-carboxylic acid t

Specifications & Purity

≥95%(GC)

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488197038
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197038
• Canonical Smiles: CC(C)(C)OC(=O)N1CC(C1)I
• IUPAC Name: tert-butyl 3-iodoazetidine-1-carboxylate
• InChIKey: XPDIKRMPZNLBAC-UHFFFAOYSA-N
• INCHI: 1S/C8H14INO2/c1-8(2,3)12-7(11)10-4-6(9)5-10/h6H,4-5H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC(C1)I
• WGK Germany: 3
• Molecular Weight: 283.11
• Reaxy-Rn: 7917025
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7917025&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 Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl iodides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Azetidinecarboxylic acid - Carbamic acid ester - Carbonic acid derivative - Azacycle - Alkyl halide - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl iodide - 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: Light&Air sensitive
• Refractive Index: 1.51
• Flash Point(°C): 124 °C
• Molecular Weight: 283.110 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 283.007 Da
• Monoisotopic Mass: 283.007 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 182.000
• 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