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

• ChemBase ID: 15489
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: c1cnc(cc1OC)NC(=O)OC(C)(C)C
• Canonical SMILES: COc1ccnc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16N2O3/c1-11(2,3)16-10(14)13-9-7-8(15-4)5-6-12-9/h5-7H,1-4H3,(H,12,13,14)
• InChIKey: APPULKDYZGWMNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 551950-46-0
• MDL Number: MFCD05663515
• PubChem SID: 160978796
• PubChem CID: 1519344

CALCULATED PROPERTIES

• Acid pKa: 12.82037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9645865
• LogD (pH = 7.4): 2.1012404
• Log P: 2.1033208
• Molar Refractivity: 60.97 cm^3
• Polarizability: 23.072758 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-127°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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

DETAILS

Sigma Aldrich - ADE000270

Other Notes
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