2-(2-ethoxy-2-oxoethyl)pyridine-3-carboxylic acid

• ChemBase ID: 40970
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c1(c(CC(=O)OCC)nccc1)C(=O)O
• Canonical SMILES: CCOC(=O)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C10H11NO4/c1-2-15-9(12)6-8-7(10(13)14)4-3-5-11-8/h3-5H,2,6H2,1H3,(H,13,14)
• InChIKey: HWWYQJVDTXVUMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxy-2-oxoethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(2-ethoxy-2-oxoethyl)pyridine-3-carboxylic acid
• Synonyms: 2-(2-Ethoxy-2-oxoethyl)nicotinic acid; 2-(2-Ethoxy-2-oxoethyl)pyridine-3-carboxylic acid

Database IDs

• CAS Number: 35969-51-8
• MDL Number: MFCD00663817
• PubChem SID: 162045733
• PubChem CID: 2763733

CALCULATED PROPERTIES

• Acid pKa: 3.817938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8653313
• LogD (pH = 7.4): -2.3676324
• Log P: 0.6860196
• Molar Refractivity: 51.6106 cm^3
• Polarizability: 19.970642 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C; 134 - 136 °C; 134-136°C
• Hydrophobicity(logP): 0.706

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%