(6-{[(methylcarbamoyl)oxy]methyl}pyridin-2-yl)methyl N-methylcarbamate

• ChemBase ID: 59291
• Molecular Formular: C11H15N3O4
• Molecular Mass: 253.2545
• Monoisotopic Mass: 253.10625598
• SMILES: c1c(nc(cc1)COC(=O)NC)COC(=O)NC
• Canonical SMILES: CNC(=O)OCc1cccc(n1)COC(=O)NC
• InChI: InChI=1S/C11H15N3O4/c1-12-10(15)17-6-8-4-3-5-9(14-8)7-18-11(16)13-2/h3-5H,6-7H2,1-2H3,(H,12,15)(H,13,16)
• InChIKey: YEKQSSHBERGOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-{[(methylcarbamoyl)oxy]methyl}pyridin-2-yl)methyl N-methylcarbamate
• IUPAC Traditional name: pyridinol carbamate
• Synonyms: Pyridine-2,6-diyldi(methylene)-bis(methylcarbamate)

Database IDs

• CAS Number: 1882-26-4
• MDL Number: MFCD00473700
• PubChem SID: 162064054
• PubChem CID: 4990

CALCULATED PROPERTIES

• Acid pKa: 13.888593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.045972876
• LogD (pH = 7.4): 0.0463249
• Log P: 0.04632952
• Molar Refractivity: 61.9383 cm^3
• Polarizability: 24.374836 Å^3
• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false