3-chloro-5-(ethoxycarbonyl)pyridine-2-carboxylic acid

• ChemBase ID: 71039
• Molecular Formular: C9H8ClNO4
• Molecular Mass: 229.61712
• Monoisotopic Mass: 229.01418542
• SMILES: c1(ncc(C(=O)OCC)cc1Cl)C(=O)O
• Canonical SMILES: CCOC(=O)c1cnc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C9H8ClNO4/c1-2-15-9(14)5-3-6(10)7(8(12)13)11-4-5/h3-4H,2H2,1H3,(H,12,13)
• InChIKey: ZPFBWRGNNLLCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(ethoxycarbonyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-5-(ethoxycarbonyl)pyridine-2-carboxylic acid
• Synonyms: 3-Chloro-5-(ethoxycarbonyl)-pyridine-2-carboxylic acid; 3-chloro-5-(ethoxycarbonyl)pyridine-2-carboxylic acid

Database IDs

• CAS Number: 1200497-77-3
• MDL Number: MFCD22373655
• PubChem SID: 162036745
• PubChem CID: 66545105

CALCULATED PROPERTIES

• Acid pKa: 3.1542466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5997987
• LogD (pH = 7.4): -1.6969
• Log P: 1.7633362
• Molar Refractivity: 52.364 cm^3
• Polarizability: 20.129799 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C; 125 - 127 °C; 125-127°C
• Hydrophobicity(logP): 1.671

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95%