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

• ChemBase ID: 803111
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: c1(cnc2CCNCc2c1)Cl
• Canonical SMILES: Clc1cc2CNCCc2nc1
• InChI: InChI=1S/C8H9ClN2/c9-7-3-6-4-10-2-1-8(6)11-5-7/h3,5,10H,1-2,4H2
• InChIKey: IBQJGLYZUNTGQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC Traditional name: 3-chloro-5,6,7,8-tetrahydro-1,6-naphthyridine
• Synonyms: 3-CHLORO-5,6,7,8-TETRAHYDRO-1,6-NAPHTHYRIDINE

Database IDs

• CAS Number: 944905-57-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9194862
• LogD (pH = 7.4): -0.3062576
• Log P: 0.9876788
• Molar Refractivity: 44.6857 cm^3
• Polarizability: 17.54972 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%