5-chloro-7-(pyridin-4-yl)-1,6-naphthyridine

• ChemBase ID: 798778
• Molecular Formular: C13H8ClN3
• Molecular Mass: 241.67572
• Monoisotopic Mass: 241.04067495
• SMILES: c1cnc2cc(nc(c2c1)Cl)c1ccncc1
• Canonical SMILES: Clc1nc(cc2c1cccn2)c1ccncc1
• InChI: InChI=1S/C13H8ClN3/c14-13-10-2-1-5-16-12(10)8-11(17-13)9-3-6-15-7-4-9/h1-8H
• InChIKey: ACJRZOUGHDPIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-7-(pyridin-4-yl)-1,6-naphthyridine
• IUPAC Traditional name: 5-chloro-7-(pyridin-4-yl)-1,6-naphthyridine
• Synonyms: 5-chloro-7-(pyridin-4-yl)-1,6-naphthyridine

Database IDs

• CAS Number: 1211595-82-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.537573
• LogD (pH = 7.4): 2.5526571
• Log P: 2.552853
• Molar Refractivity: 66.2958 cm^3
• Polarizability: 28.090296 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%