7-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-methyl-2H-chromen-2-one

• ChemBase ID: 134066
• Molecular Formular: C15H16O7
• Molecular Mass: 308.28334
• Monoisotopic Mass: 308.08960285
• SMILES: Cc1cc(=O)oc2c1ccc(c2)OC1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C15H16O7/c1-7-4-12(17)21-10-5-8(2-3-9(7)10)20-15-14(19)13(18)11(6-16)22-15/h2-5,11,13-16,18-19H,6H2,1H3
• InChIKey: FAGLTVBWEMHJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-methylchromen-2-one
• Synonyms: 4-Methylumbelliferyl α-L-arabinofuranoside

Database IDs

• CAS Number: 77471-44-4
• MDL Number: MFCD00057308
• PubChem SID: 162228343; 24897340
• PubChem CID: 3945662

CALCULATED PROPERTIES

• Acid pKa: 12.2647915
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.14145568
• LogD (pH = 7.4): 0.14144982
• Log P: 0.14145575
• Molar Refractivity: 73.9934 cm^3
• Polarizability: 29.374954 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• German water hazard class: 1
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H332-H370
• GHS Precautionary statements: P260-P280-P301 + P310-P307 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P2 (EN 143) respirator cartridges, type P3 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Impurities: ≤10% methanol