1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}propan-2-one hydrochloride

• ChemBase ID: 119079
• Molecular Formular: C15H20ClNO4
• Molecular Mass: 313.7766
• Monoisotopic Mass: 313.10808581
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)C.Cl
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C)C)cc2c1OCO2.Cl
• InChI: InChI=1S/C15H19NO4.ClH/c1-9(17)6-11-13-10(4-5-16(11)2)7-12-14(15(13)18-3)20-8-19-12;/h7,11H,4-6,8H2,1-3H3;1H
• InChIKey: YXHCRXQPGFISKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}propan-2-one hydrochloride
• IUPAC Traditional name: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}propan-2-one hydrochloride
• Synonyms: 1-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)propan-2-one hydrochloride

Database IDs

• PubChem SID: 162107283
• PubChem CID: 51051765

CALCULATED PROPERTIES

• Acid pKa: 18.3746
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.1422417
• LogD (pH = 7.4): 1.4128577
• Log P: 1.5244819
• Molar Refractivity: 74.1457 cm^3
• Polarizability: 29.008205 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl