2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 124620
• Molecular Formular: C10H15ClN4O
• Molecular Mass: 242.7053
• Monoisotopic Mass: 242.0934388
• SMILES: N1(c2nnc(cc2)Cl)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C10H15ClN4O/c11-9-1-2-10(13-12-9)15-5-3-14(4-6-15)7-8-16/h1-2,16H,3-8H2
• InChIKey: BPQVANJSGMVPGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethanol
• Synonyms: 2-(4-(6-chloropyridazin-3-yl)piperazin-1-yl)ethanol

Database IDs

• PubChem SID: 162218973
• PubChem CID: 12237603

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.201546
• LogD (pH = 7.4): 0.26301837
• Log P: 0.45954424
• Molar Refractivity: 66.715 cm^3
• Polarizability: 24.135822 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true