Pipermethystine - ≥98% , CAS No.71627-22-0

CAS: 71627-22-0 Cat. No.: P1315007 Formula: C₁₆H₁₇NO₄ Peso molecolare: 287.31 Numero EC: 111-873-3

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: CC(=O)OC1CN(C(=O)C=C1)C(=O)CCC2=CC=CC=C2
• IUPAC Name: [6-oxo-1-(3-phenylpropanoyl)-2,3-dihydropyridin-3-yl] acetate
• InChIKey: JLNNQCUATONMIT-UHFFFAOYSA-N
• INCHI: 1S/C16H17NO4/c1-12(18)21-14-8-10-16(20)17(11-14)15(19)9-7-13-5-3-2-4-6-13/h2-6,8,10,14H,7,9,11H2,1H3
• Peso molecolare: 287.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Hydropyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydropyridines
• Alternative Parents: N-substituted carboxylic acid imides Benzene and substituted derivatives Dicarboximides 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: Monocyclic benzene moiety - Hydropyridine - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Dicarboximide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as hydropyridines. These are compounds containing a hydrogenated pyridine ring (i.e. containing less than the maximum number of double bonds.).
• 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: 287.310 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 287.116 Da
• Monoisotopic Mass: 287.116 Da
• Topological Polar Surface Area: 63.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 438.000
• 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