6-(4-methoxyphenyl)pyridazin-3-amine

• ChemBase ID: 77540
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1nc(ccc1c1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)c1ccc(nn1)N
• InChI: InChI=1S/C11H11N3O/c1-15-9-4-2-8(3-5-9)10-6-7-11(12)14-13-10/h2-7H,1H3,(H2,12,14)
• InChIKey: PCPMUYYPWJFHEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)pyridazin-3-amine
• IUPAC Traditional name: 6-(4-methoxyphenyl)pyridazin-3-amine
• Synonyms: 3-Amino-6-(4-methoxyphenyl)pyridazine; 3-Amino-6-(p-methoxyphenyl)pyridazine; 6-(4-Methoxyphenyl)-3-pyridazinamine

Database IDs

• CAS Number: 4776-87-8
• MDL Number: MFCD06801353
• PubChem SID: 162042412
• PubChem CID: 13735353

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.401612
• LogD (pH = 7.4): 1.4165456
• Log P: 1.4167395
• Molar Refractivity: 60.0057 cm^3
• Polarizability: 23.159946 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol

Safety Information

• Storage Warning: Irritant

DETAILS

Toronto Research Chemicals - M266280

An aminopyridazine derivative as selective GABA-A antagonist. Intermediate for the synthesis of the drug Gabazine.

REFERENCES

• Wermuth, C.G., et al.: J. Med. Chem., 30, 239 (1987)