tert-butyl 3-hydroxy-5-methoxypyridine-4-carboxylate

• ChemBase ID: 32540
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: c1(cncc(c1C(=O)OC(C)(C)C)O)OC
• Canonical SMILES: COc1cncc(c1C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C11H15NO4/c1-11(2,3)16-10(14)9-7(13)5-12-6-8(9)15-4/h5-6,13H,1-4H3
• InChIKey: WTCHQCGVBIOVGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-hydroxy-5-methoxypyridine-4-carboxylate
• IUPAC Traditional name: tert-butyl 3-hydroxy-5-methoxypyridine-4-carboxylate
• Synonyms: tert-Butyl 3-hydroxy-5-methoxyisonicotinate; tert-Butyl 3-hydroxy-5-methoxyisonicotinate

Database IDs

• CAS Number: 1138444-13-9
• MDL Number: MFCD11857684
• PubChem SID: 160995847
• PubChem CID: 46736779

CALCULATED PROPERTIES

• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.027858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.995488
• LogD (pH = 7.4): 1.990972
• Log P: 2.0017734
• Molar Refractivity: 58.1761 cm^3
• Polarizability: 22.556206 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H15NO4

DETAILS

Sigma Aldrich - ADE000549

Other Notes
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