3-chloro-6-(2-methoxyethoxy)pyridine-2-carboxylic acid

• ChemBase ID: 263842
• Molecular Formular: C9H10ClNO4
• Molecular Mass: 231.633
• Monoisotopic Mass: 231.02983549
• SMILES: c1(nc(ccc1Cl)OCCOC)C(=O)O
• Canonical SMILES: COCCOc1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C9H10ClNO4/c1-14-4-5-15-7-3-2-6(10)8(11-7)9(12)13/h2-3H,4-5H2,1H3,(H,12,13)
• InChIKey: XKSKBOMICRYVJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(2-methoxyethoxy)pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-(2-methoxyethoxy)pyridine-2-carboxylic acid
• Synonyms: 3-chloro-6-(2-methoxyethoxy)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11147622
• PubChem SID: 164319752
• PubChem CID: 28491246

CALCULATED PROPERTIES

• Acid pKa: 3.1894586
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5059654
• LogD (pH = 7.4): -1.656522
• Log P: 1.792862
• Molar Refractivity: 53.4103 cm^3
• Polarizability: 20.732685 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.599

Product Information

• Purity: 95%