3-[2-(6-butoxypyridin-3-yl)diazen-1-yl]pyridine-2,6-diamine

• ChemBase ID: 108143
• Molecular Formular: C14H18N6O
• Molecular Mass: 286.33232
• Monoisotopic Mass: 286.15420923
• SMILES: CCCCOc1ncc(cc1)/N=N/c1c(N)nc(N)cc1
• Canonical SMILES: CCCCOc1ccc(cn1)/N=N/c1ccc(nc1N)N
• InChI: InChI=1S/C14H18N6O/c1-2-3-8-21-13-7-4-10(9-17-13)19-20-11-5-6-12(15)18-14(11)16/h4-7,9H,2-3,8H2,1H3,(H4,15,16,18)
• InChIKey: WAWDOEHEAULMGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(6-butoxypyridin-3-yl)diazen-1-yl]pyridine-2,6-diamine
• IUPAC Traditional name: 3-[2-(6-butoxypyridin-3-yl)diazen-1-yl]pyridine-2,6-diamine
• Synonyms: 2'-BUTOXY-2,6-DIAMINO-3,5'-AZOPYRIDINE

Database IDs

• CAS Number: 617-19-6
• EC Number: 210-506-5
• PubChem SID: 162093978
• PubChem CID: 96213

CALCULATED PROPERTIES

• Acid pKa: 18.844923
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.9499437
• LogD (pH = 7.4): 3.127489
• Log P: 3.235543
• Molar Refractivity: 86.7413 cm^3
• Polarizability: 30.109344 Å^3
• Polar Surface Area: 111.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206232

MP Biomedicals Rare Chemical collection