1,2,3,4-tetrahydro-1,6-naphthyridine-8-carbonitrile

• ChemBase ID: 114031
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: c12c(C#N)cncc2CCCN1
• Canonical SMILES: N#Cc1cncc2c1NCCC2
• InChI: InChI=1S/C9H9N3/c10-4-8-6-11-5-7-2-1-3-12-9(7)8/h5-6,12H,1-3H2
• InChIKey: ALPNRWIFHMODOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091454
• PubChem SID: 162099010
• PubChem CID: 12018705

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24809355
• LogD (pH = 7.4): 0.5621307
• Log P: 0.5689049
• Molar Refractivity: 47.7271 cm^3
• Polarizability: 17.11533 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.325

Product Information

• Purity: 95+%