tert-butyl N-(4-hydroxy-5-methoxypyridin-3-yl)carbamate

• ChemBase ID: 32457
• Molecular Formular: C11H16N2O4
• Molecular Mass: 240.25574
• Monoisotopic Mass: 240.111007
• SMILES: c1(cncc(c1O)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cncc(c1O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16N2O4/c1-11(2,3)17-10(15)13-7-5-12-6-8(16-4)9(7)14/h5-6H,1-4H3,(H,12,14)(H,13,15)
• InChIKey: KEGLYQVMHVEJFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-hydroxy-5-methoxypyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-hydroxy-5-methoxypyridin-3-yl)carbamate
• Synonyms: tert-Butyl 4-hydroxy-5-methoxypyridin-3-ylcarbamate; tert-Butyl 4-hydroxy-5-methoxypyridin-3-ylcarbamate

Database IDs

• CAS Number: 1045855-64-8
• MDL Number: MFCD11052846
• PubChem SID: 160995764
• PubChem CID: 45361741

CALCULATED PROPERTIES

• Acid pKa: 9.796631
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2046605
• LogD (pH = 7.4): 1.2035769
• Log P: 1.205298
• Molar Refractivity: 62.6374 cm^3
• Polarizability: 23.721842 Å^3
• Polar Surface Area: 80.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H16N2O4

DETAILS

Sigma Aldrich - ADE000460

Other Notes
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