tert-butyl N-(2-methoxypyridin-4-yl)carbamate

• ChemBase ID: 21447
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: c1cnc(cc1NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1nccc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16N2O3/c1-11(2,3)16-10(14)13-8-5-6-12-9(7-8)15-4/h5-7H,1-4H3,(H,12,13,14)
• InChIKey: WEUYGTAUMMZAFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-methoxypyridin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-methoxypyridin-4-yl)carbamate
• Synonyms: (2-Methoxy-pyridin-4-yl)-carbamic acid tert-butyl ester; (2-Methoxy-pyridin-4-yl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 849353-31-7
• MDL Number: MFCD08235126
• PubChem SID: 160984754
• PubChem CID: 24229173

CALCULATED PROPERTIES

• Acid pKa: 12.580358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1025155
• LogD (pH = 7.4): 2.103308
• Log P: 2.1033208
• Molar Refractivity: 60.97 cm^3
• Polarizability: 23.074505 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-70°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H16N2O3

DETAILS

Sigma Aldrich - ADE000355

Other Notes
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