7-(tert-Butoxycarbonyl)-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxylic acid - ≥97% , CAS No.1245645-20-8

CAS: 1245645-20-8 Cat. No.: T627697 Molecular Weight: 278.31 EC Number: 860-801-3 PubChem CID: 70700429

GRADE & PURITY ≥97%

Synonyms

1245645-20-8 | AKOS016002802 | 7-(tert-Butoxycarbonyl)-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxylicacid | AB70597 | 5,8-Dihydro-6H-[1,7]naphthyridine-3,7-dicarboxylic acid 7-tert-butyl ester | 7-[(tert-butoxy)carbonyl]-5,6,7,8-tetrahydro-1,7-naphthyr

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

1245645-20-8 | AKOS016002802 | 7-(tert-Butoxycarbonyl)-5, 6, 7, 8-tetrahydro-1, 7-naphthyridine-3-carboxylicacid | AB70597 | 5, 8-Dihydro-6H-[1, 7]naphthyridine-3, 7-dicarboxylic acid 7-tert-butyl ester | 7-[(tert-butoxy)carbonyl]-5, 6, 7, 8-tetrahydro-1, 7-naphthyr

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC2=C(C1)N=CC(=C2)C(=O)O
• IUPAC Name: 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-1,7-naphthyridine-3-carboxylic acid
• InChIKey: BOVSVMCJRLZPAW-UHFFFAOYSA-N
• INCHI: 1S/C14H18N2O4/c1-14(2,3)20-13(19)16-5-4-9-6-10(12(17)18)7-15-11(9)8-16/h6-7H,4-5,8H2,1-3H3,(H,17,18)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC2=C(C1)N=CC(=C2)C(=O)O
• Alternate CAS: 1245645-20-8
• PubChem CID: 70700429
• Molecular Weight: 278.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Naphthyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Naphthyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthyridine carboxylic acids and derivatives
• Alternative Parents: Pyridinecarboxylic acids Heteroaromatic compounds Carbamate esters Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthyridine carboxylic acid - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyridine - Heteroaromatic compound - Carbamic acid ester - Azacycle - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. These are compounds containing a naphthyridine moiety, where one of the ring atoms bears 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

Chemical and Physical Properties

• Molecular Weight: 278.300 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 278.127 Da
• Monoisotopic Mass: 278.127 Da
• Topological Polar Surface Area: 79.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 391.000
• 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