2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}amino)acetic acid

• ChemBase ID: 30988
• Molecular Formular: C8H9N5O2
• Molecular Mass: 207.18936
• Monoisotopic Mass: 207.07562455
• SMILES: n12c(nnc2C)ccc(n1)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C8H9N5O2/c1-5-10-11-7-3-2-6(12-13(5)7)9-4-8(14)15/h2-3H,4H2,1H3,(H,9,12)(H,14,15)
• InChIKey: NPPHDKAKVLGDMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}amino)acetic acid
• IUPAC Traditional name: ({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}amino)acetic acid
• Synonyms: (3-Methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-ylamino)-acetic acid

Database IDs

• MDL Number: MFCD06255203
• PubChem SID: 160994295
• PubChem CID: 4736985

CALCULATED PROPERTIES

• Acid pKa: 3.4064043
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7953742
• LogD (pH = 7.4): -4.05907
• Log P: -0.91914904
• Molar Refractivity: 65.0224 cm^3
• Polarizability: 18.755651 Å^3
• Polar Surface Area: 92.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false