3-(1,5-naphthyridin-3-yl)prop-2-yn-1-ol

• ChemBase ID: 65648
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: c1c(cc2c(n1)cccn2)C#CCO
• Canonical SMILES: OCC#Cc1cnc2c(c1)nccc2
• InChI: InChI=1S/C11H8N2O/c14-6-2-3-9-7-11-10(13-8-9)4-1-5-12-11/h1,4-5,7-8,14H,6H2
• InChIKey: FKSXJOBJORBUKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,5-naphthyridin-3-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(1,5-naphthyridin-3-yl)prop-2-yn-1-ol
• Synonyms: 3-(1,5-Naphthyridin-3-yl)prop-2-yn-1-ol

Database IDs

• MDL Number: MFCD20487102
• PubChem SID: 162031387
• PubChem CID: 71299137

CALCULATED PROPERTIES

• Acid pKa: 14.073042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0055635
• LogD (pH = 7.4): 1.0055724
• Log P: 1.0055726
• Molar Refractivity: 49.8982 cm^3
• Polarizability: 21.099167 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%