6-iodo-5-methoxypyridine-2-carboxylic acid

• ChemBase ID: 243689
• Molecular Formular: C7H6INO3
• Molecular Mass: 279.03191
• Monoisotopic Mass: 278.93924106
• SMILES: n1c(c(ccc1C(=O)O)OC)I
• Canonical SMILES: COc1ccc(nc1I)C(=O)O
• InChI: InChI=1S/C7H6INO3/c1-12-5-3-2-4(7(10)11)9-6(5)8/h2-3H,1H3,(H,10,11)
• InChIKey: RAGBMWMAUGDAJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-5-methoxypyridine-2-carboxylic acid
• IUPAC Traditional name: 6-iodo-5-methoxypyridine-2-carboxylic acid
• Synonyms: 6-iodo-5-methoxypyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD06655958
• PubChem SID: 164299599
• PubChem CID: 7471968

CALCULATED PROPERTIES

• Acid pKa: 3.7324271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16644779
• LogD (pH = 7.4): -1.6900362
• Log P: 1.6028675
• Molar Refractivity: 50.3191 cm^3
• Polarizability: 19.861063 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.939

Product Information

• Purity: 95%