5-(methoxymethyl)pyridine-2,3-dicarboxylic acid

• ChemBase ID: 291703
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: O=C(c1ncc(COC)cc1C(=O)O)O
• Canonical SMILES: COCc1cnc(c(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C9H9NO5/c1-15-4-5-2-6(8(11)12)7(9(13)14)10-3-5/h2-3H,4H2,1H3,(H,11,12)(H,13,14)
• InChIKey: CJSGMWRJOBFTCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)pyridine-2,3-dicarboxylic acid
• IUPAC Traditional name: 5-(methoxymethyl)pyridine-2,3-dicarboxylic acid
• Synonyms: 5-(Methoxymethyl)pyridine-2,3-dicarboxylic acid

Database IDs

• CAS Number: 143382-03-0
• MDL Number: MFCD05662421
• PubChem SID: 180677234
• PubChem CID: 10998311

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6939085
• LogD (pH = 7.4): -5.5294404
• Log P: 0.33236626
• Molar Refractivity: 49.6086 cm^3
• Polarizability: 18.657736 Å^3
• Polar Surface Area: 96.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 0.22585458

PROPERTIES

Product Information

• Purity: 95+%