N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-isothiocyanatophenoxy)oxan-3-yl]acetamide

• ChemBase ID: 132602
• Molecular Formular: C15H18N2O6S
• Molecular Mass: 354.37822
• Monoisotopic Mass: 354.08855731
• SMILES: CC(=O)NC1C(C(C(OC1Oc1ccc(cc1)N=C=S)CO)O)O
• Canonical SMILES: OCC1OC(Oc2ccc(cc2)N=C=S)C(C(C1O)O)NC(=O)C
• InChI: InChI=1S/C15H18N2O6S/c1-8(19)17-12-14(21)13(20)11(6-18)23-15(12)22-10-4-2-9(3-5-10)16-7-24/h2-5,11-15,18,20-21H,6H2,1H3,(H,17,19)
• InChIKey: HJZSQYSGYXWFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-isothiocyanatophenoxy)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-isothiocyanatophenoxy)oxan-3-yl]acetamide
• Synonyms: N-Acetyl-β-D-glucosamine phenylisothiocyanate

Database IDs

• CAS Number: 20581-43-5
• MDL Number: MFCD00058464
• PubChem SID: 162226879
• PubChem CID: 4129358

CALCULATED PROPERTIES

• Acid pKa: 11.866214
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.13539974
• LogD (pH = 7.4): 0.13538909
• Log P: 0.13540244
• Molar Refractivity: 88.3475 cm^3
• Polarizability: 34.56211 Å^3
• Polar Surface Area: 120.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C