2-[(propan-2-yl)amino]pyridine-4-carbonitrile

• ChemBase ID: 795831
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: c1(cc(ncc1)NC(C)C)C#N
• Canonical SMILES: CC(Nc1nccc(c1)C#N)C
• InChI: InChI=1S/C9H11N3/c1-7(2)12-9-5-8(6-10)3-4-11-9/h3-5,7H,1-2H3,(H,11,12)
• InChIKey: LGPFELCIVGOVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propan-2-yl)amino]pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(isopropylamino)pyridine-4-carbonitrile
• Synonyms: 2-(IsopropylaMino)isonicotinonitrile

Database IDs

• CAS Number: 127680-78-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4520077
• LogD (pH = 7.4): 1.4522847
• Log P: 1.4522883
• Molar Refractivity: 49.2974 cm^3
• Polarizability: 17.923107 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%