5-chloro-2-ethoxypyridine-3-carboxylic acid

• ChemBase ID: 31467
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: c1(c(ncc(c1)Cl)OCC)C(=O)O
• Canonical SMILES: CCOc1ncc(cc1C(=O)O)Cl
• InChI: InChI=1S/C8H8ClNO3/c1-2-13-7-6(8(11)12)3-5(9)4-10-7/h3-4H,2H2,1H3,(H,11,12)
• InChIKey: DTIBPOFHVJBUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-ethoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-ethoxypyridine-3-carboxylic acid
• Synonyms: 5-Chloro-2-ethoxy-nicotinic acid; 5-Chloro-2-ethoxypyridine-3-carboxylic acid; 5-Chloro-2-ethoxynicotinic acid

Database IDs

• CAS Number: 68359-07-9
• MDL Number: MFCD07403147
• PubChem SID: 160994774
• PubChem CID: 5311904

CALCULATED PROPERTIES

• Acid pKa: 4.4081655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6867182
• LogD (pH = 7.4): -1.070917
• Log P: 1.8107952
• Molar Refractivity: 47.4874 cm^3
• Polarizability: 18.137562 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115.5-117.5°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%