5-Iodo-A-85380, 5-trimethylstannyl N-BOC derivative - ≥98%(HPLC) , CAS No.213766-21-3

CAS: 213766-21-3 Cat. No.: I286929 Molecular Weight: 427.11

GRADE & PURITY ≥98%(HPLC)

Synonyms

J-014019 | tert-Butyl (S)-2-(((5-(trimethylstannyl)pyridin-3-yl)oxy)methyl)azetidine-1-carboxylate | Tert-butyl (2S)-2-[(5-trimethylstannylpyridin-3-yl)oxymethyl]azetidine-1-carboxylate | 3-[[1-(tert-butoxycarbonyl)-2(S)-azetidinyl]methoxy]-5-(trimethylst

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

J-014019 | tert-Butyl (S)-2-(((5-(trimethylstannyl)pyridin-3-yl)oxy)methyl)azetidine-1-carboxylate | Tert-butyl (2S)-2-[(5-trimethylstannylpyridin-3-yl)oxymethyl]azetidine-1-carboxylate | 3-[[1-(tert-butoxycarbonyl)-2(S)-azetidinyl]methoxy]-5-(trimethylst

Specifications & Purity

≥98%(HPLC)

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC1COC2=CC(=CN=C2)[Sn](C)(C)C
• IUPAC Name: tert-butyl (2S)-2-[(5-trimethylstannylpyridin-3-yl)oxymethyl]azetidine-1-carboxylate
• InChIKey: HHNYNAVVSDTMQD-HZAYLZKLSA-N
• INCHI: 1S/C14H19N2O3.3CH3.Sn/c1-14(2,3)19-13(17)16-8-6-11(16)10-18-12-5-4-7-15-9-12;;;;/h5,7,9,11H,6,8,10H2,1-3H3;3*1H3;/t11-;;;;/m0..../s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC[C@H]1COC2=CC(=CN=C2)[Sn](C)(C)C
• Molecular Weight: 427.11
• Reaxy-Rn: 23720038
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23720038&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: Alkyl aryl ethers Pyridines and derivatives Metal aryls Heteroaromatic compounds Carbamate esters Trialkyltins Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Azetidinecarboxylic acid - Metal aryl - Pyridine - Heteroaromatic compound - Carbamic acid ester - Trialkyltin - Ether - Azacycle - Organic nitrogen compound - Organotin compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organometallic compound - Organic post-transition metal moeity - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic 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

• Solubility: Soluble in ethanol and in DMSO
• Molecular Weight: 427.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 428.112 Da
• Monoisotopic Mass: 428.112 Da
• Topological Polar Surface Area: 51.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 417.000
• 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

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