4-chloro-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase ID: 800512
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: c1cnc2CCNCc2c1Cl
• Canonical SMILES: Clc1ccnc2c1CNCC2
• InChI: InChI=1S/C8H9ClN2/c9-7-1-4-11-8-2-3-10-5-6(7)8/h1,4,10H,2-3,5H2
• InChIKey: PRMATSCVQMXMBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC Traditional name: 4-chloro-5,6,7,8-tetrahydro-1,6-naphthyridine
• Synonyms: 4-CHLORO-5,6,7,8-TETRAHYDRO-1,6-NAPHTHYRIDINE

Database IDs

• CAS Number: 1260667-42-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5013076
• LogD (pH = 7.4): 0.23340574
• Log P: 0.9876788
• Molar Refractivity: 44.6857 cm^3
• Polarizability: 17.544807 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%