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

• ChemBase ID: 104429
• Molecular Formular: C14H18N2O8
• Molecular Mass: 342.30132
• Monoisotopic Mass: 342.10631555
• SMILES: CC(=O)NC1C(O)C(O)C(CO)OC1Oc1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: OCC1OC(Oc2ccccc2[N+](=O)[O-])C(C(C1O)O)NC(=O)C
• InChI: InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-5-3-2-4-8(9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)
• InChIKey: PXMQUEGJJUADKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-nitrophenoxy)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-nitrophenoxy)oxan-3-yl]acetamide
• Synonyms: o-Nitrophenyl 2-acetamido-2-deoxy-α-D-galactopyranoside; 2-Nitrophenyl N-acetyl-α-D-galactosaminide; 2-Nitrophenyl-N-acetyl-β-D-galactosaminide; o-NITROPHENYL-N-ACETYL-α-D-GLUCOSAMINIDE

Database IDs

• CAS Number: 152957-34-1; 10139-01-2; 23646-67-5
• EC Number: 233-391-3
• MDL Number: MFCD00152144; MFCD00069784
• PubChem SID: 162092740; 24897416; 24897637
• PubChem CID: 4108840

CALCULATED PROPERTIES

• Polar Surface Area: 154.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.65152
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.9464391
• LogD (pH = 7.4): -0.9464603
• Log P: -0.9464386
• Molar Refractivity: 78.6093 cm^3
• Polarizability: 30.91378 Å^3

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C