3-(benzylamino)oxetane-3-carboxylic acid - ≥97% , CAS No.1159738-31-4

CAS: 1159738-31-4 Cat. No.: B172233 Molecular Weight: 207.229

GRADE & PURITY ≥97%

Synonyms

3-Oxetanecarboxylic acid, 3-[(phenylmethyl)amino]- | MFCD22370042 | SCHEMBL2391401 | AS-38439 | SY098659 | 1159738-31-4 | 3-Benzylamino-oxetane-3-carboxylic acid | AKOS016015871 | DTXSID90737212 | 3-(Benzylamino)oxetane-3-carboxylicacid | 3-Benzylamine-3-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-Oxetanecarboxylic acid, 3-[(phenylmethyl)amino]- | MFCD22370042 | SCHEMBL2391401 | AS-38439 | SY098659 | 1159738-31-4 | 3-Benzylamino-oxetane-3-carboxylic acid | AKOS016015871 | DTXSID90737212 | 3-(Benzylamino)oxetane-3-carboxylicacid | 3-Benzylamine-3-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(CO1)(C(=O)O)NCC2=CC=CC=C2
• IUPAC Name: 3-(benzylamino)oxetane-3-carboxylic acid
• InChIKey: KMSVJIAOOXCXQL-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO3/c13-10(14)11(7-15-8-11)12-6-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,13,14)
• Isomeric SMILES: C1C(CO1)(C(=O)O)NCC2=CC=CC=C2
• Molecular Weight: 207.229
• Reaxy-Rn: 29251912
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29251912&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids
              • Level8 L-alpha-amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - Alpha amino acids
• Direct Parent: L-alpha-amino acids
• Alternative Parents: D-alpha-amino acids Phenylmethylamines Benzylamines Aralkylamines Oxetanes Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Dialkylamines Dialkyl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: D-alpha-amino acid - L-alpha-amino acid - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid - Oxetane - Carboxylic acid - Dialkyl ether - Secondary aliphatic amine - Ether - Monocarboxylic acid or derivatives - Secondary amine - Oxacycle - Organoheterocyclic compound - Amine - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
• 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: 207.230 g/mol
• XLogP3: -1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 207.09 Da
• Monoisotopic Mass: 207.09 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 232.000
• 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