ethyl 6-(hydroxymethyl)pyridine-3-carboxylate

• ChemBase ID: 54183
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1c(ncc(c1)C(=O)OCC)CO
• Canonical SMILES: CCOC(=O)c1ccc(nc1)CO
• InChI: InChI=1S/C9H11NO3/c1-2-13-9(12)7-3-4-8(6-11)10-5-7/h3-5,11H,2,6H2,1H3
• InChIKey: RDSGPHNFOMPILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(hydroxymethyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-(hydroxymethyl)pyridine-3-carboxylate
• Synonyms: 6-Hydroxymethyl-nicotinic acid ethyl ester; Ethyl 6-(hydroxymethyl)nicotinate

Database IDs

• CAS Number: 35005-81-3
• MDL Number: MFCD12131130
• PubChem SID: 162058946
• PubChem CID: 15045504

CALCULATED PROPERTIES

• Acid pKa: 14.085809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4291002
• LogD (pH = 7.4): 0.42996925
• Log P: 0.42998043
• Molar Refractivity: 46.9687 cm^3
• Polarizability: 18.18216 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%+; 95+%