1021700-62-8

Basic information

• Product Name: C₁₂H₁₃N
• CAS NO: 1021700-62-8
• Molecular Weight: 171.242
• Mol File: 1021700-62-8.mol

Chemical Properties

• CAS DataBase Reference: C₁₂H₁₃N(CAS DataBase Reference)
• NIST Chemistry Reference: C₁₂H₁₃N(1021700-62-8)
• EPA Substance Registry System: C₁₂H₁₃N(1021700-62-8)

Safety Data

• Hazardous Substances Data: 1021700-62-8(Hazardous Substances Data)

Upstream product

• 163563-37-9 C₁₄H₂₁N₂⁽¹⁺⁾*ClO₄^(1-) 

Relevant articles and documents

Structure-activity relationships in the inhibition of monoamine oxidase B by 1-methyl-3-phenylpyrroles

1-Methyl-3-phenyl-3-pyrrolines are structural analogues of the neurotoxin 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) and like MPTP are selective substrates of monoamine oxidase B (MAO-B). As part of an ongoing investigation into the substrate properties of various 1-methyl-3-phenyl-3-pyrrolinyl derivatives, it is shown in the present study that their respective MAO-B catalyzed oxidation products act as reversible competitive inhibitors of the enzyme. The most potent inhibitor among the oxidation products considered was 1-methyl-3-(4-trifluoromethylphenyl)pyrrole with an enzyme-inhibitor dissociation constant (Ki value) of 1.30 μM. The least potent inhibitor was found to be 1-methyl-3-phenylpyrrole with a Ki value of 118 μM. The results of an SAR study established that the potency of MAO-B inhibition by the 1-methyl-3-phenylpyrrolyl derivatives examined here is dependent on the Taft steric parameter (Es) and Swain-Lupton electronic constant (F) of the substituents attached to C-4 of the phenyl ring. Electron-withdrawing substituents with a large degree of steric bulkiness appear to enhance inhibition potency. Potency was also found to vary with the substituents at C-3, again with Es and F being the principal substituent descriptors.