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

• ChemBase ID: 153425
• Molecular Formular: C8H14BrNO6
• Molecular Mass: 300.10386
• Monoisotopic Mass: 299.00044917
• SMILES: C(C1C(C(C(C(O1)NC(=O)CBr)O)O)O)O
• Canonical SMILES: OCC1OC(NC(=O)CBr)C(C(C1O)O)O
• InChI: InChI=1S/C8H14BrNO6/c9-1-4(12)10-8-7(15)6(14)5(13)3(2-11)16-8/h3,5-8,11,13-15H,1-2H2,(H,10,12)
• InChIKey: FBDRYZFAXBPZEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
• IUPAC Traditional name: 2-bromo-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
• Synonyms: N-(Bromoacetyl)-D-galactosylamine; 1-Bromoacetamido-1-deoxy-β-D-galactopyranose

Database IDs

• CAS Number: 33758-19-9
• PubChem SID: 162247564
• PubChem CID: 327425

CALCULATED PROPERTIES

• Acid pKa: 9.192981
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.4978135
• LogD (pH = 7.4): -2.5038784
• Log P: -2.4977353
• Molar Refractivity: 54.7614 cm^3
• Polarizability: 22.420696 Å^3
• Polar Surface Area: 119.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Linear Formula: C8H14NO6Br