6-[(2-aminoethyl)amino]pyridine-3-carbonitrile

• ChemBase ID: 255661
• Molecular Formular: C8H10N4
• Molecular Mass: 162.1918
• Monoisotopic Mass: 162.09054634
• SMILES: N#Cc1cnc(NCCN)cc1
• Canonical SMILES: NCCNc1ccc(cn1)C#N
• InChI: InChI=1S/C8H10N4/c9-3-4-11-8-2-1-7(5-10)6-12-8/h1-2,6H,3-4,9H2,(H,11,12)
• InChIKey: NIUAJYOMWZYSQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09928078
• PubChem SID: 164311571
• PubChem CID: 11369405

CALCULATED PROPERTIES

• Acid pKa: 19.083931
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1166801
• LogD (pH = 7.4): -2.274106
• Log P: -0.118078575
• Molar Refractivity: 48.0798 cm^3
• Polarizability: 17.608683 Å^3
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): -0.073

Product Information

• Purity: 95%