2-[(6-phenylpyridazin-3-yl)amino]ethan-1-ol

• ChemBase ID: 236501
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n1nc(NCCO)ccc1c1ccccc1
• Canonical SMILES: OCCNc1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C12H13N3O/c16-9-8-13-12-7-6-11(14-15-12)10-4-2-1-3-5-10/h1-7,16H,8-9H2,(H,13,15)
• InChIKey: OZOHDKFTEWIBOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-phenylpyridazin-3-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(6-phenylpyridazin-3-yl)amino]ethanol
• Synonyms: 2-[(6-phenylpyridazin-3-yl)amino]ethan-1-ol

Database IDs

• MDL Number: MFCD22196598
• PubChem SID: 164292411
• PubChem CID: 24783827

CALCULATED PROPERTIES

• Acid pKa: 15.5838
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.177932
• LogD (pH = 7.4): 1.1859101
• Log P: 1.1860127
• Molar Refractivity: 65.3282 cm^3
• Polarizability: 24.949402 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.709

Product Information

• Purity: 95%