tert-butyl 5-methoxypyridin-3-yl carbonate

• ChemBase ID: 32483
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: c1(cncc(c1)OC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cncc(c1)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H15NO4/c1-11(2,3)16-10(13)15-9-5-8(14-4)6-12-7-9/h5-7H,1-4H3
• InChIKey: FZUPBWGAAZEDGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-methoxypyridin-3-yl carbonate
• IUPAC Traditional name: tert-butyl 5-methoxypyridin-3-yl carbonate
• Synonyms: tert-Butyl 5-methoxypyridin-3-yl carbonate; tert-Butyl 5-methoxypyridin-3-yl carbonate

Database IDs

• CAS Number: 1131335-38-0
• MDL Number: MFCD11857629
• PubChem SID: 160995790
• PubChem CID: 46736747

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.867541
• LogD (pH = 7.4): 1.8782749
• Log P: 1.8784139
• Molar Refractivity: 56.9259 cm^3
• Polarizability: 22.63874 Å^3
• Polar Surface Area: 57.65 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): C11H15NO4

DETAILS

Sigma Aldrich - ADE000488

Other Notes
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