1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperidine-4-carboxylic acid

• ChemBase ID: 123194
• Molecular Formular: C11H13N5O2
• Molecular Mass: 247.25322
• Monoisotopic Mass: 247.10692468
• SMILES: n12nc(N3CCC(C(=O)O)CC3)ccc1nnc2
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc2n(n1)cnn2
• InChI: InChI=1S/C11H13N5O2/c17-11(18)8-3-5-15(6-4-8)10-2-1-9-13-12-7-16(9)14-10/h1-2,7-8H,3-6H2,(H,17,18)
• InChIKey: ZVRDCQSVJVWZLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperidine-4-carboxylic acid
• Synonyms: 1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxylic acid; 1-[1,2,4]triazolo[4,3-b]pyridazin-6-ylpiperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09802163
• PubChem SID: 162217547
• PubChem CID: 25528774

CALCULATED PROPERTIES

• Acid pKa: 3.7176218
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3221064
• LogD (pH = 7.4): -2.833689
• Log P: 0.468133
• Molar Refractivity: 77.1138 cm^3
• Polarizability: 23.583714 Å^3
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.161

Product Information

• Purity: 95%