6-(1-phenylethoxy)pyridine-3-carboxylic acid

• ChemBase ID: 258724
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(C(=O)O)cnc(OC(c2ccccc2)C)cc1
• Canonical SMILES: CC(c1ccccc1)Oc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C14H13NO3/c1-10(11-5-3-2-4-6-11)18-13-8-7-12(9-15-13)14(16)17/h2-10H,1H3,(H,16,17)
• InChIKey: GFKYDDFOEVZSRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-phenylethoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(1-phenylethoxy)pyridine-3-carboxylic acid
• Synonyms: 6-(1-phenylethoxy)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09816118
• PubChem SID: 164314634
• PubChem CID: 20116539

CALCULATED PROPERTIES

• Acid pKa: 3.769621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2560072
• LogD (pH = 7.4): -0.28662285
• Log P: 2.9909906
• Molar Refractivity: 66.9654 cm^3
• Polarizability: 25.710672 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 3.171

Product Information

• Purity: 95%