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

• ChemBase ID: 813751
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: C1NCc2cc(ncc2C1)Cl
• Canonical SMILES: Clc1ncc2c(c1)CNCC2
• InChI: InChI=1S/C8H9ClN2/c9-8-3-7-4-10-2-1-6(7)5-11-8/h3,5,10H,1-2,4H2
• InChIKey: RLNPCQYWZZVSLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060816-44-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8074902
• LogD (pH = 7.4): -0.26660278
• Log P: 1.1780326
• Molar Refractivity: 46.3248 cm^3
• Polarizability: 17.596487 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%