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

• ChemBase ID: 32455
• Molecular Formular: C12H18N2O3
• Molecular Mass: 238.28292
• Monoisotopic Mass: 238.13174245
• SMILES: c1(cncc(c1)CNC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cncc(c1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O3/c1-12(2,3)17-11(15)14-7-9-5-10(16-4)8-13-6-9/h5-6,8H,7H2,1-4H3,(H,14,15)
• InChIKey: KPVFFEIBBYVREZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1105675-60-2
• MDL Number: MFCD11857616
• PubChem SID: 160995762
• PubChem CID: 46736739

CALCULATED PROPERTIES

• Acid pKa: 14.04042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1786673
• LogD (pH = 7.4): 1.2152755
• Log P: 1.215768
• Molar Refractivity: 63.7107 cm^3
• Polarizability: 24.915367 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): C12H18N2O3

DETAILS

Sigma Aldrich - ADE000458

Other Notes
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