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

• ChemBase ID: 15164
• Molecular Formular: C7H7N5O2
• Molecular Mass: 193.16278
• Monoisotopic Mass: 193.05997449
• SMILES: n12c(ccc(n1)NCC(=O)O)nnc2
• Canonical SMILES: OC(=O)CNc1ccc2n(n1)cnn2
• InChI: InChI=1S/C7H7N5O2/c13-7(14)3-8-5-1-2-6-10-9-4-12(6)11-5/h1-2,4H,3H2,(H,8,11)(H,13,14)
• InChIKey: BRJOTBPWJLHRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06011100
• PubChem SID: 160978471
• PubChem CID: 3159968

CALCULATED PROPERTIES

• Acid pKa: 3.2113578
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0550292
• LogD (pH = 7.4): -4.2105355
• Log P: -0.99117184
• Molar Refractivity: 60.5817 cm^3
• Polarizability: 17.016207 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