6-[(propan-2-yl)amino]pyridine-3-carbonitrile

• ChemBase ID: 256374
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: N#Cc1cnc(NC(C)C)cc1
• Canonical SMILES: N#Cc1ccc(nc1)NC(C)C
• InChI: InChI=1S/C9H11N3/c1-7(2)12-9-4-3-8(5-10)6-11-9/h3-4,6-7H,1-2H3,(H,11,12)
• InChIKey: RADFWCOXMVHXNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(propan-2-yl)amino]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(isopropylamino)pyridine-3-carbonitrile
• Synonyms: 6-(isopropylamino)nicotinonitrile

Database IDs

• MDL Number: MFCD09944214
• PubChem SID: 164312284
• PubChem CID: 10241105

CALCULATED PROPERTIES

• Acid pKa: 19.504171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4516114
• LogD (pH = 7.4): 1.4522797
• Log P: 1.4522883
• Molar Refractivity: 49.2974 cm^3
• Polarizability: 17.92315 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.455

Product Information

• Purity: 95%