N-(1,3,4,5,6-pentahydroxyhexan-2-yl)acetamide

• ChemBase ID: 131166
• Molecular Formular: C8H17NO6
• Molecular Mass: 223.22368
• Monoisotopic Mass: 223.10558727
• SMILES: CC(=O)NC(CO)C(C(C(CO)O)O)O
• Canonical SMILES: OCC(C(C(C(CO)O)O)O)NC(=O)C
• InChI: InChI=1S/C8H17NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h5-8,10-11,13-15H,2-3H2,1H3,(H,9,12)
• InChIKey: DWAICOVNOFPYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3,4,5,6-pentahydroxyhexan-2-yl)acetamide
• IUPAC Traditional name: N-(1,3,4,5,6-pentahydroxyhexan-2-yl)acetamide
• Synonyms: 2-Acetamido-2-deoxy-D-glucitol; N-Acetyl-D-glucosaminitol

Database IDs

• CAS Number: 4271-28-7
• MDL Number: MFCD00083233
• PubChem SID: 162225444
• PubChem CID: 257003

CALCULATED PROPERTIES

• Acid pKa: 12.665567
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -4.0180545
• LogD (pH = 7.4): -4.0180564
• Log P: -4.018054
• Molar Refractivity: 49.5049 cm^3
• Polarizability: 20.02467 Å^3
• Polar Surface Area: 130.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3