2-[(pyridazin-3-yl)amino]ethan-1-ol

• ChemBase ID: 286633
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: n1ncccc1NCCO
• Canonical SMILES: OCCNc1cccnn1
• InChI: InChI=1S/C6H9N3O/c10-5-4-7-6-2-1-3-8-9-6/h1-3,10H,4-5H2,(H,7,9)
• InChIKey: KVMHQQXWCGRSSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridazin-3-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-(pyridazin-3-ylamino)ethanol
• Synonyms: 2-(pyridazin-3-ylamino)ethan-1-ol

Database IDs

• MDL Number: MFCD16767602
• PubChem SID: 180672164
• PubChem CID: 17978925

CALCULATED PROPERTIES

• Acid pKa: 15.579483
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8668757
• LogD (pH = 7.4): -0.84731805
• Log P: -0.84706295
• Molar Refractivity: 40.564 cm^3
• Polarizability: 14.010768 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): -0.389

Product Information

• Purity: 95%