ethyl 2-hydroxy-6-methylpyridine-4-carboxylate

• ChemBase ID: 296529
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: CCOC(=O)c1cc(nc(c1)O)C
• Canonical SMILES: CCOC(=O)c1cc(C)nc(c1)O
• InChI: InChI=1S/C9H11NO3/c1-3-13-9(12)7-4-6(2)10-8(11)5-7/h4-5H,3H2,1-2H3,(H,10,11)
• InChIKey: WZUAZSMUJJUHMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-6-methylpyridine-4-carboxylate
• IUPAC Traditional name: ethyl 2-hydroxy-6-methylpyridine-4-carboxylate
• Synonyms: Ethyl 2-hydroxy-6-methylisonicotinate; 2-Hydroxy-6-methylpyridine-4-carboxylic acid ethyl ester; Ethyl 2-hydroxy-6-methylpyridine-4-carboxylate; 2-羟基-6-甲基吡啶-4-羧酸乙酯

Database IDs

• CAS Number: 150190-03-7
• MDL Number: MFCD09953494
• PubChem SID: 180682060
• PubChem CID: 12089326

CALCULATED PROPERTIES

• Acid pKa: 11.063722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5380658
• LogD (pH = 7.4): 1.538027
• Log P: 1.5381206
• Molar Refractivity: 47.5609 cm^3
• Polarizability: 18.103477 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-190°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%