4-(1-(tert-Butoxycarbonyl)azetidin-3-yl)benzoic acid - ≥95% , CAS No.908334-10-1

CAS: 908334-10-1 Cat. No.: T670135 Peso molecular: 277.31 PubChem CID: 86730347

GRADE & PURITY ≥95%

Synonyms

4-(1-(tert-Butoxycarbonyl)azetidin-3-yl)benzoic acid | 4-{1-[(tert-butoxy)carbonyl]azetidin-3-yl}benzoic acid | 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]benzoic acid | 4-(1-(tert-Butoxycarbonyl)azetidin-3-yl)benzoicacid | SCHEMBL15376005 | PRA

Storage

Room temperature

Specifications

Sinónimos

4-(1-(tert-Butoxycarbonyl)azetidin-3-yl)benzoic acid | 4-{1-[(tert-butoxy)carbonyl]azetidin-3-yl}benzoic acid | 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]benzoic acid | 4-(1-(tert-Butoxycarbonyl)azetidin-3-yl)benzoicacid | SCHEMBL15376005 | PRA

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: 2.2

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CC(C1)C2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]benzoic acid
• InChIKey: PRAAEHXZSKDOAA-UHFFFAOYSA-N
• INCHI: 1S/C15H19NO4/c1-15(2,3)20-14(19)16-8-12(9-16)10-4-6-11(7-5-10)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)
• Isómeros SMILES: CC(C)(C)OC(=O)N1CC(C1)C2=CC=C(C=C2)C(=O)O
• PubChem CID: 86730347
• Peso molecular: 277.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azetidines
      • Subclass Phenylazetidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azetidines
• Subclass: Phenylazetidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylazetidines
• Alternative Parents: Benzoic acids Benzoyl derivatives Azetidinecarboxylic acids Carbamate esters Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylazetidine - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Azetidinecarboxylic acid - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylazetidines. These are polycyclic aromatic compounds containing a phenyl ring substituted with 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

Propiedades químicas y físicas

• Peso molecular: 277.310 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 277.131 Da
• Monoisotopic Mass: 277.131 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 374.000
• 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