2-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]acetic acid

• ChemBase ID: 124993
• Molecular Formular: C11H14ClN3O2
• Molecular Mass: 255.70076
• Monoisotopic Mass: 255.07745438
• SMILES: N1(c2nnc(cc2)Cl)CCC(CC(=O)O)CC1
• Canonical SMILES: OC(=O)CC1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C11H14ClN3O2/c12-9-1-2-10(14-13-9)15-5-3-8(4-6-15)7-11(16)17/h1-2,8H,3-7H2,(H,16,17)
• InChIKey: WTOBZOQGDVFZNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]acetic acid
• IUPAC Traditional name: [1-(6-chloropyridazin-3-yl)piperidin-4-yl]acetic acid
• Synonyms: 2-(1-(6-chloropyridazin-3-yl)piperidin-4-yl)acetic acid

Database IDs

• PubChem SID: 162219346
• PubChem CID: 52897382

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.114673875
• LogD (pH = 7.4): -1.6867102
• Log P: 1.4390807
• Molar Refractivity: 67.3296 cm^3
• Polarizability: 24.393036 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.8437023
• H Acceptors: 5
• H Donor: 1