tert-butyl N-[cyano(pyridin-3-yl)methyl]-N-ethylcarbamate

• ChemBase ID: 272154
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: C(=O)(N(C(C#N)c1cnccc1)CC)OC(C)(C)C
• Canonical SMILES: N#CC(N(C(=O)OC(C)(C)C)CC)c1cccnc1
• InChI: InChI=1S/C14H19N3O2/c1-5-17(13(18)19-14(2,3)4)12(9-15)11-7-6-8-16-10-11/h6-8,10,12H,5H2,1-4H3
• InChIKey: QUFUPCQZSGECCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[cyano(pyridin-3-yl)methyl]-N-ethylcarbamate
• IUPAC Traditional name: tert-butyl N-[cyano(pyridin-3-yl)methyl]-N-ethylcarbamate
• Synonyms: tert-butyl N-[cyano(pyridin-3-yl)methyl]-N-ethylcarbamate

Database IDs

• MDL Number: MFCD18089516
• PubChem SID: 164328064
• PubChem CID: 50987935

CALCULATED PROPERTIES

• Acid pKa: 12.055373
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6468185
• LogD (pH = 7.4): 1.7010435
• Log P: 1.7018117
• Molar Refractivity: 71.702 cm^3
• Polarizability: 27.750658 Å^3
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 1.87

Product Information

• Purity: 95%