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

• ChemBase ID: 241720
• Molecular Formular: C13H10N4O2
• Molecular Mass: 254.2441
• Monoisotopic Mass: 254.08037558
• SMILES: n12c(nnc1ccc(n2)C)c1c(C(=O)O)cccc1
• Canonical SMILES: Cc1ccc2n(n1)c(nn2)c1ccccc1C(=O)O
• InChI: InChI=1S/C13H10N4O2/c1-8-6-7-11-14-15-12(17(11)16-8)9-4-2-3-5-10(9)13(18)19/h2-7H,1H3,(H,18,19)
• InChIKey: QGYUXXOSMKAFKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}benzoic acid
• IUPAC Traditional name: 2-{6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}benzoic acid
• Synonyms: 2-{6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}benzoic acid

Database IDs

• MDL Number: MFCD17593704
• PubChem SID: 164297630
• PubChem CID: 62875511

CALCULATED PROPERTIES

• Acid pKa: 3.144024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8325151
• LogD (pH = 7.4): -1.950052
• Log P: 1.5062443
• Molar Refractivity: 90.9391 cm^3
• Polarizability: 25.8911 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.053

Product Information

• Purity: 95%