5-Acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid - ≥95% , CAS No.17106-15-9

CAS: 17106-15-9 Cat. No.: A167857 Molecular Weight: 181.19

GRADE & PURITY ≥95%

Synonyms

AKOS000265003 | MFCD00982313 | 5-Acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid, AldrichCPR | LS-02377 | STK502096 | DTXSID00353447 | SB62146 | 1H-Pyrrole-3-carboxylic acid, 5-acetyl-2,4-dimethyl- | 5-Acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid | E

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS000265003 | MFCD00982313 | 5-Acetyl-2, 4-dimethyl-1H-pyrrole-3-carboxylic acid, AldrichCPR | LS-02377 | STK502096 | DTXSID00353447 | SB62146 | 1H-Pyrrole-3-carboxylic acid, 5-acetyl-2, 4-dimethyl- | 5-Acetyl-2, 4-dimethyl-1H-pyrrole-3-carboxylic acid | E

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488191416
• Canonical Smiles: CC1=C(NC(=C1C(=O)O)C)C(=O)C
• IUPAC Name: 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• InChIKey: ZGJJSECHXQTROG-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO3/c1-4-7(9(12)13)5(2)10-8(4)6(3)11/h10H,1-3H3,(H,12,13)
• Isomeric SMILES: CC1=C(NC(=C1C(=O)O)C)C(=O)C
• Molecular Weight: 181.19
• Reaxy-Rn: 141185
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=141185&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Aryl alkyl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones
• Direct Parent: Aryl alkyl ketones
• Alternative Parents: Pyrrole carboxylic acids Substituted pyrroles Vinylogous amides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrole-3-carboxylic acid - Pyrrole-3-carboxylic acid or derivatives - Aryl alkyl ketone - Substituted pyrrole - Pyrrole - Vinylogous amide - Heteroaromatic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Carboxylic acid - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
• 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: 181.190 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 181.074 Da
• Monoisotopic Mass: 181.074 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 239.000
• 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