2-(hydroxymethyl)-6-(quinolin-8-yloxy)oxane-3,4,5-triol

• ChemBase ID: 153353
• Molecular Formular: C15H17NO6
• Molecular Mass: 307.29858
• Monoisotopic Mass: 307.10558727
• SMILES: c1cc2cccnc2c(c1)OC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(Oc2cccc3c2nccc3)C(C(C1O)O)O
• InChI: InChI=1S/C15H17NO6/c17-7-10-12(18)13(19)14(20)15(22-10)21-9-5-1-3-8-4-2-6-16-11(8)9/h1-6,10,12-15,17-20H,7H2
• InChIKey: BWMXDESAZVPVGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-6-(quinolin-8-yloxy)oxane-3,4,5-triol
• IUPAC Traditional name: 2-(hydroxymethyl)-6-(quinolin-8-yloxy)oxane-3,4,5-triol
• Synonyms: 8-Hydroxyquinoline β-D-glucopyranoside

Database IDs

• CAS Number: 29266-96-4
• MDL Number: MFCD00063950
• PubChem SID: 162247492; 24895487
• PubChem CID: 3433558

CALCULATED PROPERTIES

• Acid pKa: 12.200038
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.44152862
• LogD (pH = 7.4): -0.44074985
• Log P: -0.44073296
• Molar Refractivity: 74.1046 cm^3
• Polarizability: 31.15124 Å^3
• Polar Surface Area: 112.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: VB8580000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C15H17NO6