6-amino-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide

• ChemBase ID: 55920
• Molecular Formular: C11H9N3O3
• Molecular Mass: 231.20746
• Monoisotopic Mass: 231.06439116
• SMILES: c1(c(nc2c(c1)cc1c(c2)OCO1)N)C(=O)N
• Canonical SMILES: NC(=O)c1cc2cc3OCOc3cc2nc1N
• InChI: InChI=1S/C11H9N3O3/c12-10-6(11(13)15)1-5-2-8-9(17-4-16-8)3-7(5)14-10/h1-3H,4H2,(H2,12,14)(H2,13,15)
• InChIKey: WJSOYUGCRXNGND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
• IUPAC Traditional name: 6-amino-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
• Synonyms: 6-Amino[1,3]dioxolo[4,5-g]quinoline-7-carboxamide

Database IDs

• MDL Number: MFCD07801056
• PubChem SID: 162060683
• PubChem CID: 5311899

CALCULATED PROPERTIES

• Acid pKa: 14.31049
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.82206947
• LogD (pH = 7.4): 1.0171285
• Log P: 1.0203058
• Molar Refractivity: 59.8385 cm^3
• Polarizability: 23.390293 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false