5-chloro-1,2,3,4-tetrahydro-2,6-naphthyridine

• ChemBase ID: 802861
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: C1NCc2ccnc(c2C1)Cl
• Canonical SMILES: Clc1nccc2c1CCNC2
• InChI: InChI=1S/C8H9ClN2/c9-8-7-2-3-10-5-6(7)1-4-11-8/h1,4,10H,2-3,5H2
• InChIKey: MCZZBLVEWFMCAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,2,3,4-tetrahydro-2,6-naphthyridine
• IUPAC Traditional name: 1-chloro-5,6,7,8-tetrahydro-2,6-naphthyridine
• Synonyms: 5-CHLORO-1,2,3,4-TETRAHYDRO-2,6-NAPHTHYRIDINE

Database IDs

• CAS Number: 1029720-16-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8128434
• LogD (pH = 7.4): -0.27809274
• Log P: 1.1780326
• Molar Refractivity: 46.3248 cm^3
• Polarizability: 17.599619 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%