1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-4-carboxylic acid

• ChemBase ID: 114525
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: n1nc(c2c(OC)cccc2)ccc1N1CCC(C(=O)O)CC1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C17H19N3O3/c1-23-15-5-3-2-4-13(15)14-6-7-16(19-18-14)20-10-8-12(9-11-20)17(21)22/h2-7,12H,8-11H2,1H3,(H,21,22)
• InChIKey: DPHRWFYHCLPANI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-4-carboxylic acid
• Synonyms: 1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 162106960
• PubChem CID: 52903946

CALCULATED PROPERTIES

• Acid pKa: 4.2580357
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0514994
• LogD (pH = 7.4): -0.64264506
• Log P: 2.0798304
• Molar Refractivity: 88.1158 cm^3
• Polarizability: 33.980904 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.089

Product Information

• Purity: 95+%