5,6,7,8-tetrahydro-1,5-naphthyridine-2-carbonitrile

• ChemBase ID: 114027
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: n1c2c(NCCC2)ccc1C#N
• Canonical SMILES: N#Cc1ccc2c(n1)CCCN2
• InChI: InChI=1S/C9H9N3/c10-6-7-3-4-8-9(12-7)2-1-5-11-8/h3-4,11H,1-2,5H2
• InChIKey: YGYLLYDTWSIIGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18325129
• PubChem SID: 162098950
• PubChem CID: 46397587

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82860166
• LogD (pH = 7.4): 0.82867026
• Log P: 0.82867116
• Molar Refractivity: 46.9313 cm^3
• Polarizability: 17.12325 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.251

Product Information

• Purity: 95+%