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

• ChemBase ID: 814039
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: c1(cnc2CCNCc2c1)C#N
• Canonical SMILES: N#Cc1cnc2c(c1)CNCC2
• InChI: InChI=1S/C9H9N3/c10-4-7-3-8-6-11-2-1-9(8)12-5-7/h3,5,11H,1-2,6H2
• InChIKey: DEXRVHNWNIHGJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196153-92-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6416914
• LogD (pH = 7.4): -1.0104507
• Log P: 0.23973033
• Molar Refractivity: 45.6025 cm^3
• Polarizability: 17.500137 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%