4-(4-Methylpiperidin-1-yl)-3-nitrobenzoic acid - ≥95% , CAS No.312921-75-8

CAS: 312921-75-8 Cat. No.: M1072094 Molecular Weight: 264.27 EC Number: 991-608-3 PubChem CID: 2922148

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1CCN(CC1)C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 4-(4-methylpiperidin-1-yl)-3-nitrobenzoic acid
• InChIKey: UMFDTTHDTBZAGN-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2O4/c1-9-4-6-14(7-5-9)11-3-2-10(13(16)17)8-12(11)15(18)19/h2-3,8-9H,4-7H2,1H3,(H,16,17)
• Isomeric SMILES: CC1CCN(CC1)C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
• PubChem CID: 2922148
• Molecular Weight: 264.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Nitrobenzoic acids and derivatives Aminobenzoic acids Benzoic acids Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Nitroaromatic compounds Amino acids Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Carboxylic acids Monocarboxylic acids and derivatives Organooxygen compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Organic zwitterions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzoate - Phenylpiperidine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Tertiary amine - Organic nitro compound - Amino acid or derivatives - Amino acid - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic 1,3-dipolar compound - Organic oxoazanium - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Organic zwitterion - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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: 264.280 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 264.111 Da
• Monoisotopic Mass: 264.111 Da
• Topological Polar Surface Area: 86.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 347.000
• 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