6,7-dimethoxy-3-{6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 104843
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: COc1c(OC)c2c(cc1)C(OC2=O)C1N(C)CCc2c1cc1OCOc1c2
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2C1N(C)CCc2c1cc1OCOc1c2
• InChI: InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3
• InChIKey: JZUTXVTYJDCMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-{6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 6,7-dimethoxy-3-{6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3H-2-benzofuran-1-one
• Synonyms: HYDRASTINE

Database IDs

• CAS Number: 118-08-1
• EC Number: 204-233-0
• PubChem SID: 162092243
• PubChem CID: 1309

CALCULATED PROPERTIES

• Acid pKa: 14.781298
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8118249
• LogD (pH = 7.4): 2.4206343
• Log P: 2.7383814
• Molar Refractivity: 100.6129 cm^3
• Polarizability: 39.22748 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131.0-132.6°C

Safety Information

• Storage Condition: 0°C
• RTECS: MU6030000

DETAILS

MP Biomedicals - 02157393

Free Base
Crystalline