6-methoxy-9-methyl-2H,8H,9H-[1,3]dioxolo[4,5-h]quinolin-8-one

• ChemBase ID: 6347
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: O=c1n(C)c2c3c(OCO3)ccc2c(c1)OC
• Canonical SMILES: COc1cc(=O)n(c2c1ccc1c2OCO1)C
• InChI: InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3
• InChIKey: DPXXJCMMMXZVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-9-methyl-2H,8H,9H-[1,3]dioxolo[4,5-h]quinolin-8-one
• IUPAC Traditional name: casimiroin
• Synonyms: 6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one

Database IDs

• PubChem SID: 162103386
• PubChem CID: 124075

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.44372237
• LogD (pH = 7.4): 0.44372237
• Log P: 0.44372237
• Molar Refractivity: 60.8055 cm^3
• Polarizability: 23.028824 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.34
• LOG S: -1.63
• Solubility (Water): 5.50e+00 g/l

DETAILS

DrugBank - DB08744

Drug information: experimental