methyl 7H-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylate

• ChemBase ID: 254173
• Molecular Formular: C11H8N2O4
• Molecular Mass: 232.19222
• Monoisotopic Mass: 232.04840675
• SMILES: c1(nnc2c(c1)cc1c(c2)OCO1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2cc3OCOc3cc2nn1
• InChI: InChI=1S/C11H8N2O4/c1-15-11(14)8-2-6-3-9-10(17-5-16-9)4-7(6)12-13-8/h2-4H,5H2,1H3
• InChIKey: AGWYYZSCUOUNCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7H-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylate
• IUPAC Traditional name: methyl 7H-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylate
• Synonyms: methyl [1,3]dioxolo[4,5-g]cinnoline-3-carboxylate

Database IDs

• MDL Number: MFCD09802091
• PubChem SID: 164310083
• PubChem CID: 17504262

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9636802
• LogD (pH = 7.4): 0.9636911
• Log P: 0.9636913
• Molar Refractivity: 57.2628 cm^3
• Polarizability: 22.982183 Å^3
• Polar Surface Area: 70.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.312

Product Information

• Purity: 95%