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

• ChemBase ID: 800504
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: c1(cnc2CNCCc2c1)C#N
• Canonical SMILES: N#Cc1cnc2c(c1)CCNC2
• InChI: InChI=1S/C9H9N3/c10-4-7-3-8-1-2-11-6-9(8)12-5-7/h3,5,11H,1-2,6H2
• InChIKey: BGVMPGDVBNGEAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0969937
• LogD (pH = 7.4): -0.36723182
• Log P: 0.2913788
• Molar Refractivity: 45.6581 cm^3
• Polarizability: 17.50084 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%