2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 131183
• Molecular Formular: C19H25NO11S
• Molecular Mass: 475.4669
• Monoisotopic Mass: 475.11483163
• SMILES: c1cc(ccc1N=C=S)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O
• Canonical SMILES: OCC1OC(Oc2ccc(cc2)N=C=S)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O
• InChI: InChI=1S/C19H25NO11S/c21-5-10-12(23)13(24)15(26)19(29-10)31-17-11(6-22)30-18(16(27)14(17)25)28-9-3-1-8(2-4-9)20-7-32/h1-4,10-19,21-27H,5-6H2
• InChIKey: NGHKRXUEFMEWTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: β-D-Lactopyranosylphenyl isothiocyanate

Database IDs

• CAS Number: 96324-93-5
• MDL Number: MFCD00083394
• PubChem SID: 162225461; 24896332
• PubChem CID: 5216012

CALCULATED PROPERTIES

• Acid pKa: 11.934123
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): -1.3474004
• LogD (pH = 7.4): -1.3474107
• Log P: -1.347398
• Molar Refractivity: 109.6595 cm^3
• Polarizability: 44.05482 Å^3
• Polar Surface Area: 190.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-42/43
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H317-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Suitability: suitable for preparation of neoglycoproteins