(S)-1-(tert-Butoxycarbonyl)-2-azetidinemethanol - ≥95%(GC) , CAS No.161511-85-9

CAS: 161511-85-9 Cat. No.: I133026 Molecular Weight: 187.24 EC Number: 840-224-3

GRADE & PURITY ≥95%(GC)

Synonyms

(S)-1-Boc-2-azetidinemethanol | (S)-2-HYDROXYMETHYL-AZETIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER | EN300-298275 | (2S)-1-t-butyloxycarbonyl-2-azetidinemethanol | B2123 | 1-(tert-butoxycarbonyl)-2(S)-azetidinylmethanol | (S)-1-(tert-Butoxycarbonyl)-2-azeti

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(S)-1-Boc-2-azetidinemethanol | (S)-2-HYDROXYMETHYL-AZETIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER | EN300-298275 | (2S)-1-t-butyloxycarbonyl-2-azetidinemethanol | B2123 | 1-(tert-butoxycarbonyl)-2(S)-azetidinylmethanol | (S)-1-(tert-Butoxycarbonyl)-2-azeti

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488196689
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196689
• Canonical Smiles: CC(C)(C)OC(=O)N1CCC1CO
• IUPAC Name: tert-butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate
• InChIKey: XIRUXUKRGUFEKC-ZETCQYMHSA-N
• INCHI: 1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(10)6-11/h7,11H,4-6H2,1-3H3/t7-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC[C@H]1CO
• Molecular Weight: 187.24
• Reaxy-Rn: 13639081
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13639081&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 Azacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Azetidinecarboxylic acid - Carbamic acid ester - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - 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

• Refractive Index: 1.46
• Specific Rotation[α]: -74° (C=1,MeOH)
• Molecular Weight: 187.240 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 187.121 Da
• Monoisotopic Mass: 187.121 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 198.000
• 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