Monoacetyl bisacodyl - ≥95% , CAS No.72901-16-7

CAS: 72901-16-7 Cat. No.: M997803 Formula: C₂₀H₁₇NO₃ Peso molecolare: 319.35 Numero EC: 641-493-8 PubChem CID: 13476758

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)O)C3=CC=CC=N3
• IUPAC Name: [4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate
• InChIKey: IGNJZSFTZVUILA-UHFFFAOYSA-N
• INCHI: 1S/C20H17NO3/c1-14(22)24-18-11-7-16(8-12-18)20(19-4-2-3-13-21-19)15-5-9-17(23)10-6-15/h2-13,20,23H,1H3
• Isomeri SMILES: CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)O)C3=CC=CC=N3
• PubChem CID: 13476758
• Peso molecolare: 319.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenol esters Phenoxy compounds 1-hydroxy-2-unsubstituted benzenoids Pyridines and derivatives Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Phenol ester - Phenoxy compound - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyridine - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 319.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 319.121 Da
• Monoisotopic Mass: 319.121 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 398.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Domande frequenti

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 72901-16-7, the molecular formula is C20H17NO3, and the molecular weight is 319.35 g/mol. InChIKey IGNJZSFTZVUILA-UHFFFAOYSA-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.