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

• ChemBase ID: 32433
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: c1(cncc(c1)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cncc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16N2O3/c1-11(2,3)16-10(14)13-8-5-9(15-4)7-12-6-8/h5-7H,1-4H3,(H,13,14)
• InChIKey: FUSHCJZMKFNATD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 342603-10-5
• MDL Number: MFCD11052831
• PubChem SID: 160995740
• PubChem CID: 11424623

CALCULATED PROPERTIES

• Acid pKa: 12.193085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4986181
• LogD (pH = 7.4): 1.5087258
• Log P: 1.5088633
• Molar Refractivity: 60.6565 cm^3
• Polarizability: 23.073206 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: 95+%; 97%
• Empirical Formula (Hill Notation): C11H16N2O3

DETAILS

Sigma Aldrich - ADE000436

Other Notes
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