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

• ChemBase ID: 133066
• Molecular Formular: C14H19NO6
• Molecular Mass: 297.30376
• Monoisotopic Mass: 297.12123733
• SMILES: CC(=O)NC1C(C(C(OC1Oc1ccccc1)CO)O)O
• Canonical SMILES: OCC1OC(Oc2ccccc2)C(C(C1O)O)NC(=O)C
• InChI: InChI=1S/C14H19NO6/c1-8(17)15-11-13(19)12(18)10(7-16)21-14(11)20-9-5-3-2-4-6-9/h2-6,10-14,16,18-19H,7H2,1H3,(H,15,17)
• InChIKey: ZUJDLWWYFIZERS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
• IUPAC Traditional name: N-[4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
• Synonyms: Phenyl 2-acetamido-2-deoxy-α-D-galactopyranoside; Phenyl N-acetyl-α-D-galactosaminide

Database IDs

• CAS Number: 13089-18-4
• EC Number: 236-000-4
• MDL Number: MFCD00051205
• PubChem SID: 24898485; 162227343
• PubChem CID: 4282259

CALCULATED PROPERTIES

• Acid pKa: 12.225584
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.8864231
• LogD (pH = 7.4): -0.8864287
• Log P: -0.8864228
• Molar Refractivity: 71.2846 cm^3
• Polarizability: 28.880806 Å^3
• Polar Surface Area: 108.25 Å^2
• Rotatable Bonds: 4
• 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

Product Information

• Purity: ≥98%