6-chloro-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine

• ChemBase ID: 241547
• Molecular Formular: C6H6ClN5
• Molecular Mass: 183.59834
• Monoisotopic Mass: 183.0311729
• SMILES: n12c(nnc2C)c(cc(n1)Cl)N
• Canonical SMILES: Clc1cc(N)c2n(n1)c(C)nn2
• InChI: InChI=1S/C6H6ClN5/c1-3-9-10-6-4(8)2-5(7)11-12(3)6/h2H,8H2,1H3
• InChIKey: DPQWAJPMHCHEBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
• IUPAC Traditional name: 6-chloro-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
• Synonyms: 6-chloro-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine

Database IDs

• MDL Number: MFCD20707049
• PubChem SID: 164297457
• PubChem CID: 71756812

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18924719
• LogD (pH = 7.4): -0.18912002
• Log P: -0.18911842
• Molar Refractivity: 58.997 cm^3
• Polarizability: 16.47237 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 0.038

Product Information

• Purity: 95%