tert-butyl N-[(5-bromo-3-methoxypyridin-2-yl)methyl]carbamate

• ChemBase ID: 32518
• Molecular Formular: C12H17BrN2O3
• Molecular Mass: 317.17898
• Monoisotopic Mass: 316.04225441
• SMILES: c1(cnc(c(c1)OC)CNC(=O)OC(C)(C)C)Br
• Canonical SMILES: COc1cc(Br)cnc1CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H17BrN2O3/c1-12(2,3)18-11(16)15-7-9-10(17-4)5-8(13)6-14-9/h5-6H,7H2,1-4H3,(H,15,16)
• InChIKey: FTBWBVPCPVJBGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(5-bromo-3-methoxypyridin-2-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(5-bromo-3-methoxypyridin-2-yl)methyl]carbamate
• Synonyms: tert-Butyl (5-bromo-3-methoxypyridin-2-yl)-methylcarbamate; tert-Butyl (5-bromo-3-methoxypyridin-2-yl)methylcarbamate; tert-Butyl (5-bromo-3-methoxypyridin-2-yl)methylcarbamate

Database IDs

• CAS Number: 1138443-96-5
• MDL Number: MFCD11857664
• PubChem SID: 160995825
• PubChem CID: 46736763

CALCULATED PROPERTIES

• Acid pKa: 12.78147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0658095
• LogD (pH = 7.4): 2.0659885
• Log P: 2.0659924
• Molar Refractivity: 70.8113 cm^3
• Polarizability: 27.807219 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H17BrN2O3

DETAILS

Sigma Aldrich - ADE000527

Other Notes
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