hydrate methyl 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate

• ChemBase ID: 134025
• Molecular Formular: C12H23NO10
• Molecular Mass: 341.31172
• Monoisotopic Mass: 341.13219594
• SMILES: CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)OC)O)O.O
• Canonical SMILES: OCC(C(C1OC(O)(CC(C1NC(=O)C)O)C(=O)OC)O)O.O
• InChI: InChI=1S/C12H21NO9.H2O/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14;/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15);1H2
• InChIKey: UIUNVNKHJXXRLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrate methyl 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
• IUPAC Traditional name: hydrate methyl 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
• Synonyms: N-Acetylneuraminic acid methyl ester

Database IDs

• CAS Number: 50998-13-5
• MDL Number: MFCD00214229
• PubChem SID: 24890816; 162228302
• PubChem CID: 16218902

CALCULATED PROPERTIES

• Acid pKa: 9.561499
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -3.4180818
• LogD (pH = 7.4): -3.4210243
• Log P: -3.4180434
• Molar Refractivity: 68.5505 cm^3
• Polarizability: 28.28038 Å^3
• Polar Surface Area: 165.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%