5-chloro-6H,7H,8H-cyclopenta[b]1,8-naphthyridine

• ChemBase ID: 114746
• Molecular Formular: C11H9ClN2
• Molecular Mass: 204.65556
• Monoisotopic Mass: 204.04542598
• SMILES: c12c(nc3c(c1Cl)CCC3)nccc2
• Canonical SMILES: Clc1c2CCCc2nc2c1cccn2
• InChI: InChI=1S/C11H9ClN2/c12-10-7-3-1-5-9(7)14-11-8(10)4-2-6-13-11/h2,4,6H,1,3,5H2
• InChIKey: BQSMYGSITMSMRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6H,7H,8H-cyclopenta[b]1,8-naphthyridine
• IUPAC Traditional name: 5-chloro-6H,7H,8H-cyclopenta[b]1,8-naphthyridine
• Synonyms: 5-Chloro-7,8-dihydro-6H-cyclopenta[b][1,8]naphthyridine

Database IDs

• MDL Number: MFCD09864104
• PubChem SID: 162099757
• PubChem CID: 42281521

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7238715
• LogD (pH = 7.4): 2.7238786
• Log P: 2.7238789
• Molar Refractivity: 56.6574 cm^3
• Polarizability: 21.890444 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.245

Product Information

• Purity: 95+%