tert-Butyl 3-(6-amino-3-methylpyridin-2-yl)benzoate - ≥98%

Cat. No.: T189618

GRADE & PURITY ≥98%

Synonyms

BCP14027 | DTXSID00670429 | Benzoic acid, 3-(6-amino-3-methyl-2-pyridinyl)-, 1,1-dimethylethyl ester | tert-butyl-3-(6-amino-3-methylpyridin-2-yl)benzoate | tert-Butyl3-(6-amino-3-methylpyridin-2-yl)benzoate | AKOS016005759 | EC 800-303-5 | AMY14789 | SB1

Shipped In

Normal

Specifications

Synonyms

BCP14027 | DTXSID00670429 | Benzoic acid, 3-(6-amino-3-methyl-2-pyridinyl)-, 1, 1-dimethylethyl ester | tert-butyl-3-(6-amino-3-methylpyridin-2-yl)benzoate | tert-Butyl3-(6-amino-3-methylpyridin-2-yl)benzoate | AKOS016005759 | EC 800-303-5 | AMY14789 | SB1

Specifications & Purity

≥98%

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488201192
• Canonical Smiles: CC1=C(N=C(C=C1)N)C2=CC(=CC=C2)C(=O)OC(C)(C)C
• IUPAC Name: tert-butyl 3-(6-amino-3-methylpyridin-2-yl)benzoate
• InChIKey: RZGNTHQZYZRDDB-UHFFFAOYSA-N
• INCHI: 1S/C17H20N2O2/c1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4/h5-10H,1-4H3,(H2,18,19)

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Benzoic acid esters Benzoyl derivatives Methylpyridines Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyridine - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Aminopyridine - Methylpyridine - Monocyclic benzene moiety - Benzenoid - Imidolactam - Heteroaromatic compound - Carboxylic acid ester - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Primary amine - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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: 284.350 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 284.152 Da
• Monoisotopic Mass: 284.152 Da
• Topological Polar Surface Area: 65.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 364.000
• 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