tert-butyl N-(2-cyanopyridin-3-yl)carbamate

• ChemBase ID: 810556
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: N(C(=O)OC(C)(C)C)c1c(nccc1)C#N
• Canonical SMILES: N#Cc1ncccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H13N3O2/c1-11(2,3)16-10(15)14-8-5-4-6-13-9(8)7-12/h4-6H,1-3H3,(H,14,15)
• InChIKey: NIVZGXCNLPGXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-cyanopyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-cyanopyridin-3-yl)carbamate
• Synonyms: (2-CYANO-3-PYRIDINYL)CARBAMIC ACID, 1,1-DIMETHYL ETHYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 11.801214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9084772
• LogD (pH = 7.4): 1.9084647
• Log P: 1.908481
• Molar Refractivity: 59.5429 cm^3
• Polarizability: 22.38907 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%