methyl 6-(hydroxymethyl)pyridine-2-carboxylate

• ChemBase ID: 65479
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(cccc(n1)CO)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(n1)CO
• InChI: InChI=1S/C8H9NO3/c1-12-8(11)7-4-2-3-6(5-10)9-7/h2-4,10H,5H2,1H3
• InChIKey: DVIUNMLAPDJWHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(hydroxymethyl)pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-(hydroxymethyl)pyridine-2-carboxylate
• Synonyms: Methyl 6-(hydroxymethyl)picolinate; methyl 6-(hydroxymethyl)pyridine-2-carboxylate

Database IDs

• CAS Number: 39977-44-1
• MDL Number: MFCD03840850
• PubChem SID: 162031218
• PubChem CID: 11513809

CALCULATED PROPERTIES

• Acid pKa: 14.10639
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2589396
• LogD (pH = 7.4): 0.25902167
• Log P: 0.2590228
• Molar Refractivity: 41.8481 cm^3
• Polarizability: 16.358822 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 327°C
• Density: 1.244
• Hydrophobicity(logP): -0.221

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%