3-(prop-2-en-1-yl)-1,5-naphthyridine

• ChemBase ID: 54477
• Molecular Formular: C11H10N2
• Molecular Mass: 170.2105
• Monoisotopic Mass: 170.08439833
• SMILES: c1c(cc2c(n1)cccn2)CC=C
• Canonical SMILES: C=CCc1cnc2c(c1)nccc2
• InChI: InChI=1S/C11H10N2/c1-2-4-9-7-11-10(13-8-9)5-3-6-12-11/h2-3,5-8H,1,4H2
• InChIKey: PIBDYTSYVSHOPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yl)-1,5-naphthyridine
• IUPAC Traditional name: 3-(prop-2-en-1-yl)-1,5-naphthyridine
• Synonyms: 3-Allyl-1,5-naphthyridine; 3-Allyl-1,5-naphthyridine

Database IDs

• CAS Number: 1246088-66-3
• MDL Number: MFCD17171343
• PubChem SID: 162059240
• PubChem CID: 49761609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3975751
• LogD (pH = 7.4): 2.397648
• Log P: 2.397649
• Molar Refractivity: 51.7377 cm^3
• Polarizability: 21.422428 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H10N2

DETAILS

Sigma Aldrich - ADE000866

Other Notes
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