3-{6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl}propanoic acid

• ChemBase ID: 31583
• Molecular Formular: C10H12N4O2
• Molecular Mass: 220.22788
• Monoisotopic Mass: 220.09602564
• SMILES: n12c(c(c(c(n1)C)CCC(=O)O)C)nnc2
• Canonical SMILES: OC(=O)CCc1c(C)nn2c(c1C)nnc2
• InChI: InChI=1S/C10H12N4O2/c1-6-8(3-4-9(15)16)7(2)13-14-5-11-12-10(6)14/h5H,3-4H2,1-2H3,(H,15,16)
• InChIKey: DGACMJHUIBPMDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl}propanoic acid
• IUPAC Traditional name: 3-{6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl}propanoic acid
• Synonyms: 3-(6,8-Dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-propionic acid; 3-{6,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridazin-7-yl}propanoic acid; 3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoic acid; 3-(6,8-dimethyl[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoic acid

Database IDs

• MDL Number: MFCD09881042
• PubChem SID: 160994890
• PubChem CID: 24219252

CALCULATED PROPERTIES

• Acid pKa: 3.7688994
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3170774
• LogD (pH = 7.4): -2.8587594
• Log P: 0.41962948
• Molar Refractivity: 69.5311 cm^3
• Polarizability: 21.158625 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Partition Coefficient: 0.023
• Hydrophobicity(logP): 0.523

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%