tert-butyl N-(6-amino-5-cyanopyridin-3-yl)carbamate

• ChemBase ID: 309591
• Molecular Formular: C11H14N4O2
• Molecular Mass: 234.25446
• Monoisotopic Mass: 234.11167571
• SMILES: c1(c(ncc(NC(=O)OC(C)(C)C)c1)N)C#N
• Canonical SMILES: N#Cc1cc(cnc1N)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H14N4O2/c1-11(2,3)17-10(16)15-8-4-7(5-12)9(13)14-6-8/h4,6H,1-3H3,(H2,13,14)(H,15,16)
• InChIKey: OEKQZSLBKCYUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-amino-5-cyanopyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(6-amino-5-cyanopyridin-3-yl)carbamate
• Synonyms: tert-butyl (6-amino-5-cyano-3-pyridinyl)carbamate

Database IDs

• CAS Number: 1256643-33-0
• MDL Number: MFCD18381935

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2879496
• LogD (pH = 7.4): 1.2881577
• Log P: 1.2881624
• Molar Refractivity: 64.9288 cm^3
• Polarizability: 23.540573 Å^3
• Polar Surface Area: 101.03 Å^2