tert-butyl N-(6-methoxypyridin-2-yl)carbamate

• ChemBase ID: 23738
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: c1c(nc(cc1)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cccc(n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16N2O3/c1-11(2,3)16-10(14)13-8-6-5-7-9(12-8)15-4/h5-7H,1-4H3,(H,12,13,14)
• InChIKey: BDYLIANVYQWWNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-methoxypyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(6-methoxypyridin-2-yl)carbamate
• Synonyms: (6-Methoxy-pyridin-2-yl)-carbamic acid tert-butyl ester; (6-Methoxy-pyridin-2-yl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 855784-40-6
• MDL Number: MFCD07779518
• PubChem SID: 160987045
• PubChem CID: 24229171

CALCULATED PROPERTIES

• Acid pKa: 12.83462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6977353
• LogD (pH = 7.4): 2.6977763
• Log P: 2.6977782
• Molar Refractivity: 61.2835 cm^3
• Polarizability: 23.078741 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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

DETAILS

Sigma Aldrich - ADE000349

Other Notes
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