2-(tert-butoxy)-6-(2-isocyanatoethyl)pyridine

• ChemBase ID: 237860
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=NCCc1nc(OC(C)(C)C)ccc1)=O
• Canonical SMILES: O=C=NCCc1cccc(n1)OC(C)(C)C
• InChI: InChI=1S/C12H16N2O2/c1-12(2,3)16-11-6-4-5-10(14-11)7-8-13-9-15/h4-6H,7-8H2,1-3H3
• InChIKey: AWBBZPMKCVJVLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butoxy)-6-(2-isocyanatoethyl)pyridine
• IUPAC Traditional name: 2-(tert-butoxy)-6-(2-isocyanatoethyl)pyridine
• Synonyms: 2-(tert-butoxy)-6-(2-isocyanatoethyl)pyridine

Database IDs

• MDL Number: MFCD22375287
• PubChem SID: 164293770
• PubChem CID: 71756030

CALCULATED PROPERTIES

• Acid pKa: 19.208815
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.271628
• LogD (pH = 7.4): 2.273389
• Log P: 2.2734118
• Molar Refractivity: 60.5534 cm^3
• Polarizability: 23.422619 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.053

Product Information

• Purity: 95%