4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline hydrobromide

• ChemBase ID: 104847
• Molecular Formular: C12H16BrNO3
• Molecular Mass: 302.16434
• Monoisotopic Mass: 301.03135538
• SMILES: Br.COc1c2CN(C)CCc2cc2c1OCO2
• Canonical SMILES: COc1c2CN(C)CCc2cc2c1OCO2.Br
• InChI: InChI=1S/C12H15NO3.BrH/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h5H,3-4,6-7H2,1-2H3;1H
• InChIKey: VMLDPXIOBIJNAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline hydrobromide
• IUPAC Traditional name: hydrocotarnine hydrobromide
• Synonyms: HYDROCOTARNINE

Database IDs

• CAS Number: 5985-00-2
• PubChem SID: 162093056
• PubChem CID: 6419942

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.21094649
• LogD (pH = 7.4): 1.2346488
• Log P: 1.4200933
• Molar Refractivity: 60.1404 cm^3
• Polarizability: 23.400034 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02157407

Hydrobromide