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

• ChemBase ID: 124869
• Molecular Formular: C7H10ClN3O
• Molecular Mass: 187.6268
• Monoisotopic Mass: 187.05123964
• SMILES: n1nc(ccc1N(CCO)C)Cl
• Canonical SMILES: CN(c1ccc(nn1)Cl)CCO
• InChI: InChI=1S/C7H10ClN3O/c1-11(4-5-12)7-3-2-6(8)9-10-7/h2-3,12H,4-5H2,1H3
• InChIKey: AGFLCLGTMCOTFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54121-11-8
• MDL Number: MFCD11641693
• PubChem SID: 162219222
• PubChem CID: 12237589

CALCULATED PROPERTIES

• Acid pKa: 15.577092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.612228
• LogD (pH = 7.4): 0.61242217
• Log P: 0.6124247
• Molar Refractivity: 50.6649 cm^3
• Polarizability: 17.83604 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true