2-methyl-5-{tetramethyl-6H-pyrrolo[3,4-d]pyridazin-6-yl}aniline

• ChemBase ID: 12993
• Molecular Formular: C17H20N4
• Molecular Mass: 280.3675
• Monoisotopic Mass: 280.16879666
• SMILES: n1nc(c2c(c1C)c(n(c2C)c1ccc(c(c1)N)C)C)C
• Canonical SMILES: Nc1cc(ccc1C)n1c(C)c2c(c1C)c(C)nnc2C
• InChI: InChI=1S/C17H20N4/c1-9-6-7-14(8-15(9)18)21-12(4)16-10(2)19-20-11(3)17(16)13(21)5/h6-8H,18H2,1-5H3
• InChIKey: OBKZEVMWVGYNFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-{tetramethyl-6H-pyrrolo[3,4-d]pyridazin-6-yl}aniline
• IUPAC Traditional name: 2-methyl-5-{tetramethylpyrrolo[3,4-d]pyridazin-6-yl}aniline
• Synonyms: 2-Methyl-5-(1,4,5,7-tetramethyl-pyrrolo-[3,4-d]pyridazin-6-yl)-phenylamine

Database IDs

• MDL Number: MFCD02735988
• PubChem SID: 160976300
• PubChem CID: 706754

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9313437
• LogD (pH = 7.4): 0.9752168
• Log P: 0.9758
• Molar Refractivity: 99.191 cm^3
• Polarizability: 34.060192 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false