N-Boc-3-(iodomethyl)azetidine - ≥98% , CAS No.253176-94-2

CAS: 253176-94-2 Cat. No.: N588424 Molecular Weight: 297.14 EC Number: 812-172-1

GRADE & PURITY ≥98%

Synonyms

SY029741 | N-Boc-3-(iodomethyl)azetidine | AM808148 | 1-Boc-3-(iodomethyl)azetidine | AKOS015837066 | tert-butyl-3-(iodomethyl)azetidin-1-carboxylate | CJVGFEARJOREHI-UHFFFAOYSA-N | 1-AZETIDINECARBOXYLIC ACID, 3-(IODOMETHYL)-, 1,1-DIMETHYLETHYL ESTER | J-

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

SY029741 | N-Boc-3-(iodomethyl)azetidine | AM808148 | 1-Boc-3-(iodomethyl)azetidine | AKOS015837066 | tert-butyl-3-(iodomethyl)azetidin-1-carboxylate | CJVGFEARJOREHI-UHFFFAOYSA-N | 1-AZETIDINECARBOXYLIC ACID, 3-(IODOMETHYL)-, 1, 1-DIMETHYLETHYL ESTER | J-

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC(C1)CI
• IUPAC Name: tert-butyl 3-(iodomethyl)azetidine-1-carboxylate
• InChIKey: CJVGFEARJOREHI-UHFFFAOYSA-N
• INCHI: 1S/C9H16INO2/c1-9(2,3)13-8(12)11-5-7(4-10)6-11/h7H,4-6H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC(C1)CI
• Alternate CAS: 253176-94-2
• Molecular Weight: 297.14
• Reaxy-Rn: 9257239
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9257239&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

• Molecular Weight: 297.130 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 297.023 Da
• Monoisotopic Mass: 297.023 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 194.000
• 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