ethyl 2,4-dihydroxy-6-methylpyridine-3-carboxylate

• ChemBase ID: 15470
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1(c(c(cc(n1)C)O)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1c(O)cc(nc1O)C
• InChI: InChI=1S/C9H11NO4/c1-3-14-9(13)7-6(11)4-5(2)10-8(7)12/h4H,3H2,1-2H3,(H2,10,11,12)
• InChIKey: CMCZAWPDHHYFPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dihydroxy-6-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2,4-dihydroxy-6-methylpyridine-3-carboxylate
• Synonyms: Ethyl 2,4-dihydroxy-6-methyl-3-pyridine-carboxylate; ethyl 2,4-dihydroxy-6-methylnicotinate; Ethyl 2,4-dihydroxy-6-methyl-3-pyridinecarboxylate; 2,4-Dihydroxy-6-methylnicotinic acid ethyl ester; Ethyl 2,4-dihydroxy-6-methylnicotinate; Ethyl 2,4-dihydroxy-6-methylpyridine-3-carboxylate; Ethyl 2,4-dihydroxy-6-methylnicotinate 97%; 2,4-二羟基-6-甲基烟酸乙酯

Database IDs

• CAS Number: 70254-52-3; 10350-10-4
• MDL Number: MFCD02929397
• PubChem SID: 160978777
• PubChem CID: 54676534

CALCULATED PROPERTIES

• Acid pKa: 7.0879908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5237305
• LogD (pH = 7.4): 2.0700006
• Log P: 2.5345554
• Molar Refractivity: 49.5418 cm^3
• Polarizability: 18.763184 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-208°C; 212-213°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95%; 97%; 98%