1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-4-carboxylic acid

• ChemBase ID: 35762
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: n1nc(c2cc(ccc2)C)ccc1N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(nn1)c1cccc(c1)C
• InChI: InChI=1S/C17H19N3O2/c1-12-3-2-4-14(11-12)15-5-6-16(19-18-15)20-9-7-13(8-10-20)17(21)22/h2-6,11,13H,7-10H2,1H3,(H,21,22)
• InChIKey: ABBZKRJODFHUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-4-carboxylic acid
• Synonyms: 1-[6-(3-Methylphenyl)pyridazin-3-yl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD12027388
• PubChem SID: 160999069
• PubChem CID: 25219803

CALCULATED PROPERTIES

• Acid pKa: 4.349157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7314663
• LogD (pH = 7.4): 0.03793685
• Log P: 2.6742146
• Molar Refractivity: 86.6938 cm^3
• Polarizability: 33.224777 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false