tert-butyl N-(3,5-dimethylpyridin-2-yl)carbamate

• ChemBase ID: 248804
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: N(c1ncc(cc1C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ncc(cc1C)C
• InChI: InChI=1S/C12H18N2O2/c1-8-6-9(2)10(13-7-8)14-11(15)16-12(3,4)5/h6-7H,1-5H3,(H,13,14,15)
• InChIKey: UFHJISIFIFYMFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3,5-dimethylpyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(3,5-dimethylpyridin-2-yl)carbamate
• Synonyms: tert-butyl N-(3,5-dimethylpyridin-2-yl)carbamate

Database IDs

• PubChem SID: 164304714
• PubChem CID: 18946721

CALCULATED PROPERTIES

• Acid pKa: 13.071824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2412975
• LogD (pH = 7.4): 3.2872136
• Log P: 3.287835
• Molar Refractivity: 64.5892 cm^3
• Polarizability: 24.061213 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.464

Product Information

• Purity: 95%