1-chloro-3-(pyridin-4-yl)-2,7-naphthyridine

• ChemBase ID: 798776
• Molecular Formular: C13H8ClN3
• Molecular Mass: 241.67572
• Monoisotopic Mass: 241.04067495
• SMILES: c1(nc(c2cnccc2c1)Cl)c1ccncc1
• Canonical SMILES: Clc1nc(cc2c1cncc2)c1ccncc1
• InChI: InChI=1S/C13H8ClN3/c14-13-11-8-16-6-3-10(11)7-12(17-13)9-1-4-15-5-2-9/h1-8H
• InChIKey: WZYSATHRBJEXPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(pyridin-4-yl)-2,7-naphthyridine
• IUPAC Traditional name: 1-chloro-3-(pyridin-4-yl)-2,7-naphthyridine
• Synonyms: 1-chloro-3-(pyridin-4-yl)-2,7-naphthyridine

Database IDs

• CAS Number: 1211593-56-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1432629
• LogD (pH = 7.4): 2.1666982
• Log P: 2.167003
• Molar Refractivity: 66.6678 cm^3
• Polarizability: 28.087177 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%