1,5-naphthyridin-3-ylmethanol

• ChemBase ID: 54519
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1c(cc2c(n1)cccn2)CO
• Canonical SMILES: OCc1cnc2c(c1)nccc2
• InChI: InChI=1S/C9H8N2O/c12-6-7-4-9-8(11-5-7)2-1-3-10-9/h1-5,12H,6H2
• InChIKey: FONKMHAKOWUIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-naphthyridin-3-ylmethanol; (1,5-naphthyridin-3-yl)methanol
• IUPAC Traditional name: 1,5-naphthyridin-3-ylmethanol
• Synonyms: (1,5-Naphthyridin-3-yl)methanol; (1,5-Naphthyridin-3-yl)methanol

Database IDs

• MDL Number: MFCD18374126
• PubChem SID: 162059282
• PubChem CID: 50990668

CALCULATED PROPERTIES

• Acid pKa: 14.513836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5316702
• LogD (pH = 7.4): 0.53172785
• Log P: 0.5317286
• Molar Refractivity: 44.2663 cm^3
• Polarizability: 18.516218 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H8N2O

DETAILS

Sigma Aldrich - ADE000879

Other Notes
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