6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-amine

• ChemBase ID: 252453
• Molecular Formular: C5H4ClN5
• Molecular Mass: 169.57176
• Monoisotopic Mass: 169.01552283
• SMILES: n12c(nnc1ccc(n2)Cl)N
• Canonical SMILES: Clc1ccc2n(n1)c(N)nn2
• InChI: InChI=1S/C5H4ClN5/c6-3-1-2-4-8-9-5(7)11(4)10-3/h1-2H,(H2,7,9)
• InChIKey: FAFHEBCGWJBDNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-amine
• IUPAC Traditional name: 6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-amine
• Synonyms: 6-chloro[1,2,4]triazolo[4,3-b]pyridazin-3-amine

Database IDs

• CAS Number: 53890-39-4
• MDL Number: MFCD08444327
• PubChem SID: 164308363
• PubChem CID: 15107881

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37183902
• LogD (pH = 7.4): 0.372064
• Log P: 0.37206686
• Molar Refractivity: 54.0296 cm^3
• Polarizability: 14.728838 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 0.547

Product Information

• Purity: 95%