2-(naphthalen-1-yl)quinoline-4-carboxylic acid

• ChemBase ID: 57023
• Molecular Formular: C20H13NO2
• Molecular Mass: 299.32272
• Monoisotopic Mass: 299.09462866
• SMILES: c1ccc2c(c1)c(cc(n2)c1cccc2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)c1cccc2c1cccc2
• InChI: InChI=1S/C20H13NO2/c22-20(23)17-12-19(21-18-11-4-3-9-16(17)18)15-10-5-7-13-6-1-2-8-14(13)15/h1-12H,(H,22,23)
• InChIKey: BALYMJPYABUHGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-1-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(naphthalen-1-yl)quinoline-4-carboxylic acid
• Synonyms: 2-(1-Naphthyl)quinoline-4-carboxylic acid; 2-Naphthalen-1-yl-quinoline-4-carboxylic acid

Database IDs

• CAS Number: 6265-23-2
• MDL Number: MFCD01106639
• PubChem SID: 162061786
• PubChem CID: 230606

CALCULATED PROPERTIES

• Acid pKa: 3.5680254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8780286
• LogD (pH = 7.4): 1.4547907
• Log P: 4.8110356
• Molar Refractivity: 88.4499 cm^3
• Polarizability: 37.953564 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 5.455

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%