9-hydroxy-2H,3H-[1,4]dioxino[2,3-g]quinoline-8-carboxylic acid

• ChemBase ID: 256942
• Molecular Formular: C12H9NO5
• Molecular Mass: 247.20356
• Monoisotopic Mass: 247.04807239
• SMILES: c1(c(c2c(nc1)cc1c(c2)OCCO1)O)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1O)cc1c(c2)OCCO1
• InChI: InChI=1S/C12H9NO5/c14-11-6-3-9-10(18-2-1-17-9)4-8(6)13-5-7(11)12(15)16/h3-5H,1-2H2,(H,13,14)(H,15,16)
• InChIKey: MHIFATZXRQSTSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-2H,3H-[1,4]dioxino[2,3-g]quinoline-8-carboxylic acid
• IUPAC Traditional name: 9-hydroxy-2H,3H-[1,4]dioxino[2,3-g]quinoline-8-carboxylic acid
• Synonyms: 9-hydroxy-2,3-dihydro[1,4]dioxino[2,3-g]quinoline-8-carboxylic acid

Database IDs

• MDL Number: MFCD01909620
• PubChem SID: 164312852
• PubChem CID: 2874795

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 1.6444713
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3284507
• LogD (pH = 7.4): -1.7210755
• Log P: 1.2619009
• Molar Refractivity: 60.1738 cm^3
• Polarizability: 24.226103 Å^3
• Polar Surface Area: 88.88 Å^2

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 3.602

Product Information

• Purity: 95%