1-(3-Pyridyl)-1-butanone-4-carboxylic Acid - ≥95% , CAS No.4192-31-8

CAS: 4192-31-8 Cat. No.: P354094 Molecular Weight: 179.17 EC Number: 675-338-0

GRADE & PURITY ≥95%

Synonyms

4-oxo-4-(3-pyridyl)butanoic acid | 4-oxo-4-(3-pyridyl)-butanoic acid | HMS1701M19 | AB01331602-02 | AKOS000300287 | gamma-oxo-3-pyridinebutanoic acid | SB37120 | AS-10189 | MFCD00870737 | OPBA | 4-(PYRID-3-YL)-4-OXO-BUTYRICACIDHYDROCHLORIDE | 4-oxo-4-pyri

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

1-(3-Pyridyl)-1-butanone-4-carboxylic Acid is a metabolite of NNK.

Specifications

Synonyms

4-oxo-4-(3-pyridyl)butanoic acid | 4-oxo-4-(3-pyridyl)-butanoic acid | HMS1701M19 | AB01331602-02 | AKOS000300287 | gamma-oxo-3-pyridinebutanoic acid | SB37120 | AS-10189 | MFCD00870737 | OPBA | 4-(PYRID-3-YL)-4-OXO-BUTYRICACIDHYDROCHLORIDE | 4-oxo-4-pyri

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504750389
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504750389
• Canonical Smiles: C1=CC(=CN=C1)C(=O)CCC(=O)O
• IUPAC Name: 4-oxo-4-pyridin-3-ylbutanoic acid
• InChIKey: JGSUNMCABQUBOY-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)
• Isomeric SMILES: C1=CC(=CN=C1)C(=O)CCC(=O)O
• Molecular Weight: 179.17
• Reaxy-Rn: 142481
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=142481&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Keto acids and derivatives
      • Subclass Gamma-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Gamma-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma-keto acids and derivatives
• Alternative Parents: Aryl alkyl ketones Pyridines and derivatives Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Gamma-keto acid - Aryl ketone - Aryl alkyl ketone - Pyridine - Heteroaromatic compound - Ketone - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
• External Descriptors: monocarboxylic acid - pyridines - aromatic ketone

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

• Solubility: Soluble in DMSO and Methanol
• Melt Point(°C): 160-162° C
• Molecular Weight: 179.170 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 179.058 Da
• Monoisotopic Mass: 179.058 Da
• Topological Polar Surface Area: 67.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 203.000
• 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