3-chloro-6-ethoxypyridine-2-carboxylic acid

• ChemBase ID: 263232
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: c1(nc(ccc1Cl)OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C8H8ClNO3/c1-2-13-6-4-3-5(9)7(10-6)8(11)12/h3-4H,2H2,1H3,(H,11,12)
• InChIKey: GOTHCMYEHRDTBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-ethoxypyridine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-ethoxypyridine-2-carboxylic acid
• Synonyms: 3-chloro-6-ethoxypyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11147588
• PubChem SID: 164319142
• PubChem CID: 28491142

CALCULATED PROPERTIES

• Acid pKa: 3.1904407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10198274
• LogD (pH = 7.4): -1.2527021
• Log P: 2.1966455
• Molar Refractivity: 47.1154 cm^3
• Polarizability: 18.15718 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.238

Product Information

• Purity: 95%