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

CAS: 138506-45-3 Cat. No.: P1322776 분자식: C₁₁H₁₁NO₄ 분자량: 221.21 PubChem CID: 3047843

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

배송

Normal

순수함

≥95%

이름과 식별자

• 정식 스마일: 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
• 이성체 SMILES: C1CC(=O)N[C@@H]1C(=O)OC2=CC=C(C=C2)O
• PubChem CID: 3047843
• 분자량: 221.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 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
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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

자주 묻는 질문

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.