6-(methoxymethyl)pyridine-2-carboxylic acid

• ChemBase ID: 309749
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: n1c(C(=O)O)cccc1COC
• Canonical SMILES: COCc1cccc(n1)C(=O)O
• InChI: InChI=1S/C8H9NO3/c1-12-5-6-3-2-4-7(9-6)8(10)11/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: BDQUDJXZABWDHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(methoxymethyl)pyridine-2-carboxylic acid
• Synonyms: 6-(methoxymethyl)-2-pyridinecarboxylic acid

Database IDs

• CAS Number: 354517-76-3
• MDL Number: MFCD18262125

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1207312
• LogD (pH = 7.4): -2.5731964
• Log P: 0.75625527
• Molar Refractivity: 41.8302 cm^3
• Polarizability: 16.186945 Å^3
• Polar Surface Area: 59.42 Å^2