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

• ChemBase ID: 813876
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: c1(cnc2CNCCc2c1)Cl
• Canonical SMILES: Clc1cnc2c(c1)CCNC2
• InChI: InChI=1S/C8H9ClN2/c9-7-3-6-1-2-10-5-8(6)11-4-7/h3-4,10H,1-2,5H2
• InChIKey: RJRJQGAFWOJACM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196156-56-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3914872
• LogD (pH = 7.4): 0.34133694
• Log P: 1.0393273
• Molar Refractivity: 44.7413 cm^3
• Polarizability: 17.553305 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%