2-(3-tert-Butoxycarbonylamino-propylamino)-nicotinic acid - ≥95% , CAS No.904816-06-4

CAS: 904816-06-4 Cat. No.: T1005476 Peso molecular: 295.330

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)NCCCNC1=C(C=CC=N1)C(=O)O
• IUPAC Name: 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridine-3-carboxylic acid
• InChIKey: ORFWQIGYRWNJSS-UHFFFAOYSA-N
• INCHI: 1S/C14H21N3O4/c1-14(2,3)21-13(20)17-9-5-8-16-11-10(12(18)19)6-4-7-15-11/h4,6-7H,5,8-9H2,1-3H3,(H,15,16)(H,17,20)(H,18,19)
• Peso molecular: 295.330

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Secondary alkylarylamines Aminopyridines and derivatives Imidolactams Vinylogous amides Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Aminopyridine - Secondary aliphatic/aromatic amine - Imidolactam - Carbamic acid ester - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Carbonic acid derivative - Azacycle - Carboxylic acid derivative - Secondary amine - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Amine - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid 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

Propiedades químicas y físicas

• Peso molecular: 295.330 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 295.153 Da
• Monoisotopic Mass: 295.153 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 355.000
• 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