tert-butyl N-(5-cyano-2-methylpyridin-4-yl)carbamate

• ChemBase ID: 807186
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: N(C(=O)OC(C)(C)C)c1cc(ncc1C#N)C
• Canonical SMILES: N#Cc1cnc(cc1NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C12H15N3O2/c1-8-5-10(9(6-13)7-14-8)15-11(16)17-12(2,3)4/h5,7H,1-4H3,(H,14,15,16)
• InChIKey: JGWNQKSOSAIJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-cyano-2-methylpyridin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-cyano-2-methylpyridin-4-yl)carbamate
• Synonyms: (5-CYANO-2-METHYL-PYRIDIN-4-YL)-CARBAMIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 12.072593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6538038
• LogD (pH = 7.4): 1.6539897
• Log P: 1.6540009
• Molar Refractivity: 64.5064 cm^3
• Polarizability: 24.142712 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%