2-{9-bromo-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(thiophen-2-yl)ethan-1-one hydrobromide

• ChemBase ID: 194253
• Molecular Formular: C18H19Br2NO4S
• Molecular Mass: 505.22076
• Monoisotopic Mass: 502.94015309
• SMILES: c12C(CC(=O)c3sccc3)N(CCc1c(c1c(c2OC)OCO1)Br)C.Br
• Canonical SMILES: COc1c2C(CC(=O)c3cccs3)N(C)CCc2c(c2c1OCO2)Br.Br
• InChI: InChI=1S/C18H18BrNO4S.BrH/c1-20-6-5-10-14(11(20)8-12(21)13-4-3-7-25-13)16(22-2)18-17(15(10)19)23-9-24-18;/h3-4,7,11H,5-6,8-9H2,1-2H3;1H
• InChIKey: VLHCZNXNOWFCDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{9-bromo-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(thiophen-2-yl)ethan-1-one hydrobromide
• IUPAC Traditional name: 2-{9-bromo-4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(thiophen-2-yl)ethanone hydrobromide

Database IDs

• PubChem SID: 164250163
• PubChem CID: 52993792

CALCULATED PROPERTIES

• Acid pKa: 14.164889
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1914723
• LogD (pH = 7.4): 3.6212628
• Log P: 3.6307294
• Molar Refractivity: 98.9244 cm^3
• Polarizability: 38.28564 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HBr
• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds