Pidobenzone - ≥95% , CAS No.138506-45-3

CAS: 138506-45-3 Cat. No.: P1322776 分子式: C₁₁H₁₁NO₄ 分子量: 221.21 PubChem CID: 3047843

グレード＆純度 ≥95%

Storage

Room temperature

Shipped In

Normal

仕様

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

カノニカル・スマイル

C1CC(=O)NC1C(=O)OC2=CC=C(C=C2)O

IUPAC Name

(4-hydroxyphenyl) (2S)-5-oxopyrrolidine-2-carboxylate

InChIKey

SDJPNDMWNUPUFI-VIFPVBQESA-N

INCHI

1S/C11H11NO4/c13-7-1-3-8(4-2-7)16-11(15)9-5-6-10(14)12-9/h1-4,9,13H,5-6H2,(H,12,14)/t9-/m0/s1

異性体SMILES

C1CC(=O)N[C@@H]1C(=O)OC2=CC=C(C=C2)O

PubChem CID

3047843

分子量

221.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Proline and derivatives Phenol esters Pyrrolidine carboxylic acids Phenoxy compounds Oxoprolines 1-hydroxy-2-unsubstituted benzenoids Pyrrolidine-2-ones Secondary carboxylic acid amides Lactams Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Proline or derivatives - Phenol ester - Phenoxy compound - Pyrrolidine carboxylic acid - Oxoproline - Pyrrolidine carboxylic acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - 2-pyrrolidone - Pyrrolidone - Pyrrolidine - Secondary carboxylic acid amide - Lactam - Carboxylic acid ester - Carboxamide group - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

化学的性質と物理的性質

• 分子量: 221.210 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 221.069 Da
• Monoisotopic Mass: 221.069 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 284.000
• 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

よくある質問

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 138506-45-3, the molecular formula is C11H11NO4, and the molecular weight is 221.21 g/mol. InChIKey SDJPNDMWNUPUFI-VIFPVBQESA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.