methyl 5-(hydroxymethyl)pyridine-3-carboxylate

• ChemBase ID: 286877
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: O=C(OC)c1cncc(CO)c1
• Canonical SMILES: COC(=O)c1cc(CO)cnc1
• InChI: InChI=1S/C8H9NO3/c1-12-8(11)7-2-6(5-10)3-9-4-7/h2-4,10H,5H2,1H3
• InChIKey: UXSXEOUOALNTGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(hydroxymethyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-(hydroxymethyl)pyridine-3-carboxylate
• Synonyms: Methyl 5-(hydroxymethyl)nicotinate

Database IDs

• CAS Number: 129747-52-0
• MDL Number: MFCD11848097
• PubChem SID: 180672408
• PubChem CID: 15279859

CALCULATED PROPERTIES

• Polarizability: 16.352036 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.442575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.009212726
• LogD (pH = 7.4): -0.008310966
• Log P: -0.008299414
• Molar Refractivity: 42.7423 cm^3

PROPERTIES

Product Information

• Purity: 95+%