7H-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid

• ChemBase ID: 253734
• Molecular Formular: C10H6N2O4
• Molecular Mass: 218.16564
• Monoisotopic Mass: 218.03275668
• SMILES: c1(nnc2c(c1)cc1c(c2)OCO1)C(=O)O
• Canonical SMILES: OC(=O)c1nnc2c(c1)cc1c(c2)OCO1
• InChI: InChI=1S/C10H6N2O4/c13-10(14)7-1-5-2-8-9(16-4-15-8)3-6(5)11-12-7/h1-3H,4H2,(H,13,14)
• InChIKey: FQKMAEWPSZEOIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040701
• PubChem SID: 164309644
• PubChem CID: 16227996

CALCULATED PROPERTIES

• Acid pKa: 0.573811
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.166115
• LogD (pH = 7.4): -2.5460806
• Log P: 0.81779724
• Molar Refractivity: 52.4937 cm^3
• Polarizability: 20.908327 Å^3
• Polar Surface Area: 81.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.457

Product Information

• Purity: 95%