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

• ChemBase ID: 37145
• Molecular Formular: C6H8ClN3O
• Molecular Mass: 173.60022
• Monoisotopic Mass: 173.03558957
• SMILES: n1nc(Cl)ccc1NCCO
• Canonical SMILES: OCCNc1ccc(nn1)Cl
• InChI: InChI=1S/C6H8ClN3O/c7-5-1-2-6(10-9-5)8-3-4-11/h1-2,11H,3-4H2,(H,8,10)
• InChIKey: OCSNMMYFHUBJGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chloropyridazin-3-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(6-chloropyridazin-3-yl)amino]ethanol
• Synonyms: 2-[(6-chloro-3-pyridazinyl)amino]ethanol; 2-[(6-chloropyridazin-3-yl)amino]ethan-1-ol; 2-[(6-Chloropyridazin-3-yl)amino]ethanol

Database IDs

• CAS Number: 51947-89-8
• MDL Number: MFCD02082676
• PubChem SID: 161000452
• PubChem CID: 582312

CALCULATED PROPERTIES

• Acid pKa: 15.580673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.023129692
• LogD (pH = 7.4): -0.022844702
• Log P: -0.022841064
• Molar Refractivity: 46.4301 cm^3
• Polarizability: 16.014555 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 0.406

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%