tert-butyl N-methyl-N-(3-methylpyridin-2-yl)carbamate

• ChemBase ID: 290284
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: O=C(OC(C)(C)C)N(C)c1ncccc1C
• Canonical SMILES: O=C(N(c1ncccc1C)C)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O2/c1-9-7-6-8-13-10(9)14(5)11(15)16-12(2,3)4/h6-8H,1-5H3
• InChIKey: BPUKNLSIBNNSDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-methyl-N-(3-methylpyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-methyl-N-(3-methylpyridin-2-yl)carbamate
• Synonyms: tert-Butyl methyl(3-methylpyridin-2-yl)carbamate

Database IDs

• CAS Number: 1187385-60-9
• PubChem SID: 180675815
• PubChem CID: 46739561

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6378465
• LogD (pH = 7.4): 2.6384716
• Log P: 2.6384795
• Molar Refractivity: 62.6639 cm^3
• Polarizability: 24.136646 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%