2-(tert-butylamino)pyridine-4-carbonitrile

• ChemBase ID: 796609
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: c1(cc(ncc1)NC(C)(C)C)C#N
• Canonical SMILES: N#Cc1ccnc(c1)NC(C)(C)C
• InChI: InChI=1S/C10H13N3/c1-10(2,3)13-9-6-8(7-11)4-5-12-9/h4-6H,1-3H3,(H,12,13)
• InChIKey: VYXMKEHFMRMLDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylamino)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(tert-butylamino)pyridine-4-carbonitrile
• Synonyms: 2-(tert-ButylaMino)isonicotinonitrile

Database IDs

• CAS Number: 127680-80-2

CALCULATED PROPERTIES

• Acid pKa: 19.544699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7326018
• LogD (pH = 7.4): 1.7328615
• Log P: 1.7328649
• Molar Refractivity: 53.9356 cm^3
• Polarizability: 19.765844 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%