2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol

• ChemBase ID: 131943
• Molecular Formular: C13H15NO6S
• Molecular Mass: 313.3263
• Monoisotopic Mass: 313.06200821
• SMILES: c1cc(ccc1N=C=S)OC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(Oc2ccc(cc2)N=C=S)C(C(C1O)O)O
• InChI: InChI=1S/C13H15NO6S/c15-5-9-10(16)11(17)12(18)13(20-9)19-8-3-1-7(2-4-8)14-6-21/h1-4,9-13,15-18H,5H2
• InChIKey: RWANFUZQWINQBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol
• IUPAC Traditional name: 2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol
• Synonyms: α-D-Mannopyranosylphenyl isothiocyanate; Isothiocyanatophenyl β-D-galactopyranoside; β-D-Galactopyranosylphenyl isothiocyanate

Database IDs

• CAS Number: 20721-62-4; 96345-79-8
• MDL Number: MFCD00070374; MFCD00133128
• PubChem SID: 24895115; 162226220; 24897324
• PubChem CID: 4182945

CALCULATED PROPERTIES

• Acid pKa: 12.200142
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.42343524
• LogD (pH = 7.4): 0.4234307
• Log P: 0.42343763
• Molar Refractivity: 77.2462 cm^3
• Polarizability: 30.287663 Å^3
• Polar Surface Area: 111.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Suitability: suitable for preparation of neoglycoproteins

DETAILS

Sigma Aldrich - G3141

Application
Suitable for the preparation of neoglycoproteins.