benzoic acid [1-[(tert-butylamino)methyl]-2-[(2-methyl-1H-indol-4-yl)oxy]ethyl] ester
[CAS# 62658-63-3]

Identification

• Classification: API >> Circulatory system medication >> Beta-adrenergic receptor blocker
• Name: benzoic acid [1-[(tert-butylamino)methyl]-2-[(2-methyl-1H-indol-4-yl)oxy]ethyl] ester
• Synonyms: [1-[(Tert-Butylamino)Methyl]-2-[(2-Methyl-1H-Indol-4-Yl)Oxy]Ethyl] Benzoate; Benzoic Acid [1-[(Tert-Butylamino)Methyl]-2-[(2-Methyl-1H-Indol-4-Yl)Oxy]Ethyl] Ester; 2-[(1,1-Dimethylethyl)Amino]-1-{[(2-Methyl-1H-Indol-4-Yl)Oxy]Methyl}Ethyl Benzoate
• Molecular Formula: C₂₃H₂₈N₂O₃
• Molecular Weight: 380.49
• CAS Registry Number: 62658-63-3
• SMILES: C1=C(C)[NH]C2=C1C(=CC=C2)OCC(OC(C3=CC=CC=C3)=O)CNC(C)(C)C
• InChI: 1S/C23H28N2O3/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17/h5-13,18,24-25H,14-15H2,1-4H3
• InChIKey: UUOJIACWOAYWEZ-UHFFFAOYSA-N

Properties

• Density: 1.1±0.1g/cm³ (Cal.)
• Boiling point: 557.0±50.0°C at 760 mmHg (Cal.)
• Flash point: 290.7±30.1°C (Cal.)

References

• (1): Kokel et al.. Rapid behavior-based identification of neuroactive small molecules in the zebrafish, Nature Chemical Biology, 2010