2-[(4-aminopyridin-2-yl)amino]ethan-1-ol

• ChemBase ID: 797344
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: C(CNc1nccc(c1)N)O
• Canonical SMILES: Nc1cc(NCCO)ncc1
• InChI: InChI=1S/C7H11N3O/c8-6-1-2-9-7(5-6)10-3-4-11/h1-2,5,11H,3-4H2,(H3,8,9,10)
• InChIKey: KVOVSQLKEUEILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminopyridin-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(4-aminopyridin-2-yl)amino]ethanol
• Synonyms: 2-((4-AMinopyridin-2-yl)aMino)ethanol

Database IDs

• CAS Number: 1249034-98-7

CALCULATED PROPERTIES

• Acid pKa: 15.585776
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1859853
• LogD (pH = 7.4): -2.134218
• Log P: -0.6962189
• Molar Refractivity: 45.4011 cm^3
• Polarizability: 16.018606 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%